tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C61H83N15O10 — CID 91568750

IUPACtert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1CNC[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.Cn1cc(-c2cnn3c(NC(=O)OC(C)(C)C)cc([C@H]4CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C35H48N8O5.C26H35N7O5/c1-22-10-11-23(29(14-22)46-9)16-36-18-26-13-12-24(21-42(26)33(45)48-35(5,6)7)28-15-30(40-32(44)47-34(2,3)4)43-31(39-28)27(19-38-43)25-17-37-41(8)20-25;1-25(2,3)37-23(35)30-21-10-20(29-22-19(12-28-33(21)22)17-11-27-31(7)13-17)16-8-9-18(15-34)32(14-16)24(36)38-26(4,5)6/h10-11,14-15,17,19-20,24,26,36H,12-13,16,18,21H2,1-9H3,(H,40,44);10-13,15-16,18H,8-9,14H2,1-7H3,(H,30,35)/t24-,26-;16-,18-/m00/s1
InChIKeyDSPUULNDCBREJQ-ANGVTSFNSA-N
MW1186.43 g/mol
LogP10.23
Rot. Bonds12

About tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 91568750) has the molecular formula C61H83N15O10 and a molecular weight of 1186.43 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID91568750
Molecular FormulaC61H83N15O10
Molecular Weight1186.43 g/mol
Exact Mass1185.64
IUPAC Nametert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1CNC[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.Cn1cc(-c2cnn3c(NC(=O)OC(C)(C)C)cc([C@H]4CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C35H48N8O5.C26H35N7O5/c1-22-10-11-23(29(14-22)46-9)16-36-18-26-13-12-24(21-42(26)33(45)48-35(5,6)7)28-15-30(40-32(44)47-34(2,3)4)43-31(39-28)27(19-38-43)25-17-37-41(8)20-25;1-25(2,3)37-23(35)30-21-10-20(29-22-19(12-28-33(21)22)17-11-27-31(7)13-17)16-8-9-18(15-34)32(14-16)24(36)38-26(4,5)6/h10-11,14-15,17,19-20,24,26,36H,12-13,16,18,21H2,1-9H3,(H,40,44);10-13,15-16,18H,8-9,14H2,1-7H3,(H,30,35)/t24-,26-;16-,18-/m00/s1
InChIKeyDSPUULNDCBREJQ-ANGVTSFNSA-N
XLogP10.23
TPSA270.09 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.43
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 164952455
1,1-Dimethylethyl 4-{[5'-{[({6-[({[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}amino)carbonyl]-2-pyridinyl}carbonyl)amino]methyl}-2'-(methyloxy)-3-biphenylyl]methyl}-1-piperidinecarboxylate
CID 57819398
tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58853456
tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59327332
2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68913257
2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68913258
1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide
CID 87234908
N-[5-[6-[[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-5-methylpyrazol-3-yl]methylamino]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 91505268
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[4-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-5-methylpyrazol-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 132245315
tert-butyl (4R)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660401
tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 142741831
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 145014646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 91568750) is tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is COc1cc(C)ccc1CNC[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.Cn1cc(-c2cnn3c(NC(=O)OC(C)(C)C)cc([C@H]4CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is DSPUULNDCBREJQ-ANGVTSFNSA-N. The full InChI is InChI=1S/C35H48N8O5.C26H35N7O5/c1-22-10-11-23(29(14-22)46-9)16-36-18-26-13-12-24(21-42(26)33(45)48-35(5,6)7)28-15-30(40-32(44)47-34(2,3)4)43-31(39-28)27(19-38-43)25-17-37-41(8)20-25;1-25(2,3)37-23(35)30-21-10-20(29-22-19(12-28-33(21)22)17-11-27-31(7)13-17)16-8-9-18(15-34)32(14-16)24(36)38-26(4,5)6/h10-11,14-15,17,19-20,24,26,36H,12-13,16,18,21H2,1-9H3,(H,40,44);10-13,15-16,18H,8-9,14H2,1-7H3,(H,30,35)/t24-,26-;16-,18-/m00/s1.
What are the key properties of tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1186.43 g/mol, XLogP of 10.23, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-formyl-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91568750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).