6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide

C29H34N10O2 — CID 171620244

IUPAC6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCC[C@@H]2C)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C4COC4)c3)cc21
InChIInChI=1S/C29H34N10O2/c1-18-5-4-7-37(18)8-6-30-29(40)20-9-25(19(2)31-11-20)34-28-24-13-33-39-14-21(10-26(39)27(24)36(3)35-28)22-12-32-38(15-22)23-16-41-17-23/h9-15,18,23H,4-8,16-17H2,1-3H3,(H,30,40)(H,34,35)/t18-/m0/s1
InChIKeyRBVKMSPTXVTJED-SFHVURJKSA-N
MW554.66 g/mol
LogP3.32
Rot. Bonds8

About 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide

6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 171620244) has the molecular formula C29H34N10O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
PubChem CID171620244
Molecular FormulaC29H34N10O2
Molecular Weight554.66 g/mol
Exact Mass554.29
IUPAC Name6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCC[C@@H]2C)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C4COC4)c3)cc21
InChIInChI=1S/C29H34N10O2/c1-18-5-4-7-37(18)8-6-30-29(40)20-9-25(19(2)31-11-20)34-28-24-13-33-39-14-21(10-26(39)27(24)36(3)35-28)22-12-32-38(15-22)23-16-41-17-23/h9-15,18,23H,4-8,16-17H2,1-3H3,(H,30,40)(H,34,35)/t18-/m0/s1
InChIKeyRBVKMSPTXVTJED-SFHVURJKSA-N
XLogP3.32
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-methyl-5-[[3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 171620210
6-methyl-5-[[3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide
CID 171620287
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide
CID 170634292
6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(7-oxa-4-azaspiro[2.5]octan-4-yl)ethyl]pyridine-3-carboxamide
CID 167444117
6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 167444177
N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-6-[1-(oxetan-3-yl)pyrazol-3-yl]triazolo[1,5-a]pyridine-3-carboxamide
CID 170634069
6-(1-cyclopropylpyrazol-4-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170635849
6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(4-oxa-7-azaspiro[2.5]octan-7-yl)ethyl]pyridine-3-carboxamide
CID 167444171
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide;hydrochloride
CID 121292600
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547367
N-[2-[(2R)-2-ethylmorpholin-4-yl]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
CID 167444268
6-fluoro-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]quinoline-3-carboxamide
CID 164633773

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (CID 171620244) is 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is Cc1ncc(C(=O)NCCN2CCC[C@@H]2C)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C4COC4)c3)cc21.
What is the InChIKey of 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is RBVKMSPTXVTJED-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34N10O2/c1-18-5-4-7-37(18)8-6-30-29(40)20-9-25(19(2)31-11-20)34-28-24-13-33-39-14-21(10-26(39)27(24)36(3)35-28)22-12-32-38(15-22)23-16-41-17-23/h9-15,18,23H,4-8,16-17H2,1-3H3,(H,30,40)(H,34,35)/t18-/m0/s1.
What are the key properties of 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 171620244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).