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

C25H31N11O2 — CID 167444171

IUPAC6-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
SMILESCc1ncc(C(=O)NCCN2CCOC3(CC3)C2)cc1Nc1nn(C)c2nc(Nc3cnn(C)c3)ncc12
InChIInChI=1S/C25H31N11O2/c1-16-20(10-17(11-27-16)23(37)26-6-7-36-8-9-38-25(15-36)4-5-25)31-21-19-13-28-24(32-22(19)35(3)33-21)30-18-12-29-34(2)14-18/h10-14H,4-9,15H2,1-3H3,(H,26,37)(H,31,33)(H,28,30,32)
InChIKeyJHTGEBVCTUPVEP-UHFFFAOYSA-N
MW517.60 g/mol
LogP1.88
Rot. Bonds8

About 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

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 (PubChem CID 167444171) has the molecular formula C25H31N11O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID167444171
Molecular FormulaC25H31N11O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name6-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
SMILESCc1ncc(C(=O)NCCN2CCOC3(CC3)C2)cc1Nc1nn(C)c2nc(Nc3cnn(C)c3)ncc12
InChIInChI=1S/C25H31N11O2/c1-16-20(10-17(11-27-16)23(37)26-6-7-36-8-9-38-25(15-36)4-5-25)31-21-19-13-28-24(32-22(19)35(3)33-21)30-18-12-29-34(2)14-18/h10-14H,4-9,15H2,1-3H3,(H,26,37)(H,31,33)(H,28,30,32)
InChIKeyJHTGEBVCTUPVEP-UHFFFAOYSA-N
XLogP1.88
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(C(=O)NCCN2CCOC3(CC3)C2)cc1Nc1nn(C)c2nc(Nc3cnn(C)c3)ncc12.
What is the InChIKey of 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?
The InChIKey is JHTGEBVCTUPVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N11O2/c1-16-20(10-17(11-27-16)23(37)26-6-7-36-8-9-38-25(15-36)4-5-25)31-21-19-13-28-24(32-22(19)35(3)33-21)30-18-12-29-34(2)14-18/h10-14H,4-9,15H2,1-3H3,(H,26,37)(H,31,33)(H,28,30,32).
What are the key properties of 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?
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 has a molecular weight of 517.60 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167444171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).