6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C158H185F9N40O10 — CID 160806573

IUPAC6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(O)C(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCNCC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCNCC5)CC4)cc3)nc2n1-c1cccc(C2(F)COC2)n1
InChIInChI=1S/2C32H37F3N8O2.C32H38F2N8O2.C31H35FN8O2.C31H38N8O2/c2*1-4-16-42-28(44)24-21-36-29(39-27(24)43(42)26-7-5-6-25(38-26)30(2,45)32(33,34)35)37-22-8-10-23(11-9-22)41-19-14-31(15-20-41)12-17-40(3)18-13-31;1-4-16-41-28(43)24-21-35-30(38-27(24)42(41)26-7-5-6-25(37-26)31(2,44)29(33)34)36-22-8-10-23(11-9-22)40-19-14-32(15-20-40)12-17-39(3)18-13-32;1-2-16-39-28(41)24-19-34-29(37-27(24)40(39)26-5-3-4-25(36-26)31(32)20-42-21-31)35-22-6-8-23(9-7-22)38-17-12-30(13-18-38)10-14-33-15-11-30;1-4-18-38-28(40)24-21-33-29(36-27(24)39(38)26-7-5-6-25(35-26)30(2,3)41)34-22-8-10-23(11-9-22)37-19-14-31(15-20-37)12-16-32-17-13-31/h2*4-11,21,45H,1,12-20H2,2-3H3,(H,36,37,39);4-11,21,29,44H,1,12-20H2,2-3H3,(H,35,36,38);2-9,19,33H,1,10-18,20-21H2,(H,34,35,37);4-11,21,32,41H,1,12-20H2,2-3H3,(H,33,34,36)/t2*30-;;;/m10.../s1
InChIKeySDTPHZKZSJWITN-QFNFSCBHSA-N
MW2975.47 g/mol
LogP22.85
Rot. Bonds36

About 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 160806573) has the molecular formula C158H185F9N40O10 and a molecular weight of 2975.47 g/mol. Its IUPAC name is 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID160806573
Molecular FormulaC158H185F9N40O10
Molecular Weight2975.47 g/mol
Exact Mass2973.51
IUPAC Name6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(O)C(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCNCC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCNCC5)CC4)cc3)nc2n1-c1cccc(C2(F)COC2)n1
InChIInChI=1S/2C32H37F3N8O2.C32H38F2N8O2.C31H35FN8O2.C31H38N8O2/c2*1-4-16-42-28(44)24-21-36-29(39-27(24)43(42)26-7-5-6-25(38-26)30(2,45)32(33,34)35)37-22-8-10-23(11-9-22)41-19-14-31(15-20-41)12-17-40(3)18-13-31;1-4-16-41-28(43)24-21-35-30(38-27(24)42(41)26-7-5-6-25(37-26)31(2,44)29(33)34)36-22-8-10-23(11-9-22)40-19-14-32(15-20-40)12-17-39(3)18-13-32;1-2-16-39-28(41)24-19-34-29(37-27(24)40(39)26-5-3-4-25(36-26)31(32)20-42-21-31)35-22-6-8-23(9-7-22)38-17-12-30(13-18-38)10-14-33-15-11-30;1-4-18-38-28(40)24-21-33-29(36-27(24)39(38)26-7-5-6-25(35-26)30(2,3)41)34-22-8-10-23(11-9-22)37-19-14-31(15-20-37)12-16-32-17-13-31/h2*4-11,21,45H,1,12-20H2,2-3H3,(H,36,37,39);4-11,21,29,44H,1,12-20H2,2-3H3,(H,35,36,38);2-9,19,33H,1,10-18,20-21H2,(H,34,35,37);4-11,21,32,41H,1,12-20H2,2-3H3,(H,33,34,36)/t2*30-;;;/m10.../s1
InChIKeySDTPHZKZSJWITN-QFNFSCBHSA-N
XLogP22.85
TPSA528.28 Ų
H-Bond Donors11
H-Bond Acceptors50
Rotatable Bonds36
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002975.47
LogP ≤ 522.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 160806573) is 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(O)C(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCNCC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCNCC5)CC4)cc3)nc2n1-c1cccc(C2(F)COC2)n1.
What is the InChIKey of 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SDTPHZKZSJWITN-QFNFSCBHSA-N. The full InChI is InChI=1S/2C32H37F3N8O2.C32H38F2N8O2.C31H35FN8O2.C31H38N8O2/c2*1-4-16-42-28(44)24-21-36-29(39-27(24)43(42)26-7-5-6-25(38-26)30(2,45)32(33,34)35)37-22-8-10-23(11-9-22)41-19-14-31(15-20-41)12-17-40(3)18-13-31;1-4-16-41-28(43)24-21-35-30(38-27(24)42(41)26-7-5-6-25(37-26)31(2,44)29(33)34)36-22-8-10-23(11-9-22)40-19-14-32(15-20-40)12-17-39(3)18-13-32;1-2-16-39-28(41)24-19-34-29(37-27(24)40(39)26-5-3-4-25(36-26)31(32)20-42-21-31)35-22-6-8-23(9-7-22)38-17-12-30(13-18-38)10-14-33-15-11-30;1-4-18-38-28(40)24-21-33-29(36-27(24)39(38)26-7-5-6-25(35-26)30(2,3)41)34-22-8-10-23(11-9-22)37-19-14-31(15-20-37)12-16-32-17-13-31/h2*4-11,21,45H,1,12-20H2,2-3H3,(H,36,37,39);4-11,21,29,44H,1,12-20H2,2-3H3,(H,35,36,38);2-9,19,33H,1,10-18,20-21H2,(H,34,35,37);4-11,21,32,41H,1,12-20H2,2-3H3,(H,33,34,36)/t2*30-;;;/m10.../s1.
What are the key properties of 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 2975.47 g/mol, XLogP of 22.85, 36 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(3-fluorooxetan-3-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 160806573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).