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

C27H32N10O2 — CID 171620287

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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCO[C@@H](C)C2)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C)c3)cc21
InChIInChI=1S/C27H32N10O2/c1-17-14-36(7-8-39-17)6-5-28-27(38)19-9-23(18(2)29-11-19)32-26-22-13-31-37-16-20(21-12-30-34(3)15-21)10-24(37)25(22)35(4)33-26/h9-13,15-17H,5-8,14H2,1-4H3,(H,28,38)(H,32,33)/t17-/m0/s1
InChIKeyULAYLDROKGKDMT-KRWDZBQOSA-N
MW528.62 g/mol
LogP2.52
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-methylmorpholin-4-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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide (PubChem CID 171620287) has the molecular formula C27H32N10O2 and a molecular weight of 528.62 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-methylmorpholin-4-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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide
PubChem CID171620287
Molecular FormulaC27H32N10O2
Molecular Weight528.62 g/mol
Exact Mass528.27
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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCO[C@@H](C)C2)cc1Nc1nn(C)c2c1cnn1cc(-c3cnn(C)c3)cc21
InChIInChI=1S/C27H32N10O2/c1-17-14-36(7-8-39-17)6-5-28-27(38)19-9-23(18(2)29-11-19)32-26-22-13-31-37-16-20(21-12-30-34(3)15-21)10-24(37)25(22)35(4)33-26/h9-13,15-17H,5-8,14H2,1-4H3,(H,28,38)(H,32,33)/t17-/m0/s1
InChIKeyULAYLDROKGKDMT-KRWDZBQOSA-N
XLogP2.52
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methylmorpholin-4-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-methylmorpholin-4-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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide (CID 171620287) 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-methylmorpholin-4-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-methylmorpholin-4-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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide is Cc1ncc(C(=O)NCCN2CCO[C@@H](C)C2)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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is ULAYLDROKGKDMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32N10O2/c1-17-14-36(7-8-39-17)6-5-28-27(38)19-9-23(18(2)29-11-19)32-26-22-13-31-37-16-20(21-12-30-34(3)15-21)10-24(37)25(22)35(4)33-26/h9-13,15-17H,5-8,14H2,1-4H3,(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-methylmorpholin-4-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-methylmorpholin-4-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 2.52, 7 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-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 is sourced from PubChem (CID 171620287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).