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

C27H32N10O — CID 171620210

IUPAC6-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
SMILESCc1ncc(C(=O)NCCN2CCC[C@@H]2C)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C)c3)cc21
InChIInChI=1S/C27H32N10O/c1-17-6-5-8-36(17)9-7-28-27(38)19-10-23(18(2)29-12-19)32-26-22-14-31-37-16-20(21-13-30-34(3)15-21)11-24(37)25(22)35(4)33-26/h10-17H,5-9H2,1-4H3,(H,28,38)(H,32,33)/t17-/m0/s1
InChIKeyYNIXRLRWXBGWDK-KRWDZBQOSA-N
MW512.62 g/mol
LogP3.28
Rot. Bonds7

About 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

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 (PubChem CID 171620210) has the molecular formula C27H32N10O and a molecular weight of 512.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID171620210
Molecular FormulaC27H32N10O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name6-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
SMILESCc1ncc(C(=O)NCCN2CCC[C@@H]2C)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C)c3)cc21
InChIInChI=1S/C27H32N10O/c1-17-6-5-8-36(17)9-7-28-27(38)19-10-23(18(2)29-12-19)32-26-22-14-31-37-16-20(21-13-30-34(3)15-21)11-24(37)25(22)35(4)33-26/h10-17H,5-9H2,1-4H3,(H,28,38)(H,32,33)/t17-/m0/s1
InChIKeyYNIXRLRWXBGWDK-KRWDZBQOSA-N
XLogP3.28
TPSA110.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(C(=O)NCCN2CCC[C@@H]2C)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C)c3)cc21.
What is the InChIKey of 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?
The InChIKey is YNIXRLRWXBGWDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32N10O/c1-17-6-5-8-36(17)9-7-28-27(38)19-10-23(18(2)29-12-19)32-26-22-14-31-37-16-20(21-13-30-34(3)15-21)11-24(37)25(22)35(4)33-26/h10-17H,5-9H2,1-4H3,(H,28,38)(H,32,33)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 512.62 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171620210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).