1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C132H160F2N32O7 — CID 157267594

About 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 157267594) has the molecular formula C132H160F2N32O7 and a molecular weight of 2344.94 g/mol. Its IUPAC name is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 157267594
• Molecular Formula: C132H160F2N32O7
• Molecular Weight: 2344.94 g/mol
• Exact Mass: 2343.31
• IUPAC Name: 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(C)CC2)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(O)CC(F)(F)C2)n1
• InChI: InChI=1S/C34H42N8O3.C33H38F2N8O2.C33H40N8O.C32H40N8O/c1-4-16-41-31(43)27-21-35-32(38-30(27)42(41)29-7-5-6-28(37-29)33(2,3)44)36-24-8-10-25(11-9-24)39-17-12-34(13-18-39)14-19-40(20-15-34)26-22-45-23-26;1-3-15-42-29(44)25-20-36-30(39-28(25)43(42)27-6-4-5-26(38-27)32(45)21-33(34,35)22-32)37-23-7-9-24(10-8-23)41-18-13-31(14-19-41)11-16-40(2)17-12-31;1-4-18-40-30(42)26-23-34-31(37-29(26)41(40)28-7-5-6-27(36-28)32(2)12-13-32)35-24-8-10-25(11-9-24)39-21-16-33(17-22-39)14-19-38(3)20-15-33;1-5-17-39-30(41)26-22-33-31(36-29(26)40(39)28-8-6-7-27(35-28)23(2)3)34-24-9-11-25(12-10-24)38-20-15-32(16-21-38)13-18-37(4)19-14-32/h4-11,21,26,44H,1,12-20,22-23H2,2-3H3,(H,35,36,38);3-10,20,45H,1,11-19,21-22H2,2H3,(H,36,37,39);4-11,23H,1,12-22H2,2-3H3,(H,34,35,37);5-12,22-23H,1,13-21H2,2-4H3,(H,33,34,36)
• InChIKey: AYEFGUHFGYCGSQ-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 386.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.94
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 157267594) is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(C)CC2)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(O)CC(F)(F)C2)n1.

What is the InChIKey of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is AYEFGUHFGYCGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O3.C33H38F2N8O2.C33H40N8O.C32H40N8O/c1-4-16-41-31(43)27-21-35-32(38-30(27)42(41)29-7-5-6-28(37-29)33(2,3)44)36-24-8-10-25(11-9-24)39-17-12-34(13-18-39)14-19-40(20-15-34)26-22-45-23-26;1-3-15-42-29(44)25-20-36-30(39-28(25)43(42)27-6-4-5-26(38-27)32(45)21-33(34,35)22-32)37-23-7-9-24(10-8-23)41-18-13-31(14-19-41)11-16-40(2)17-12-31;1-4-18-40-30(42)26-23-34-31(37-29(26)41(40)28-7-5-6-27(36-28)32(2)12-13-32)35-24-8-10-25(11-9-24)39-21-16-33(17-22-39)14-19-38(3)20-15-33;1-5-17-39-30(41)26-22-33-31(36-29(26)40(39)28-8-6-7-27(35-28)23(2)3)34-24-9-11-25(12-10-24)38-20-15-32(16-21-38)13-18-37(4)19-14-32/h4-11,21,26,44H,1,12-20,22-23H2,2-3H3,(H,35,36,38);3-10,20,45H,1,11-19,21-22H2,2H3,(H,36,37,39);4-11,23H,1,12-22H2,2-3H3,(H,34,35,37);5-12,22-23H,1,13-21H2,2-4H3,(H,33,34,36).

What are the key properties of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 2344.94 g/mol, XLogP of 19.66, 29 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1-methylcyclopropyl)-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]-1-(6-propan-2-yl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 157267594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).