5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide

C26H35N11O — CID 167444167

IUPAC5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1nn(C)cc1Nc1ncc2c(Nc3cc(C(=O)NCCN4CCCC4(C)C)cnc3C)nn(C)c2n1
InChIInChI=1S/C26H35N11O/c1-16-20(12-18(13-28-16)24(38)27-9-11-37-10-7-8-26(37,3)4)30-22-19-14-29-25(32-23(19)36(6)34-22)31-21-15-35(5)33-17(21)2/h12-15H,7-11H2,1-6H3,(H,27,38)(H,30,34)(H,29,31,32)
InChIKeyJLWHTPAKLXHCPR-UHFFFAOYSA-N
MW517.64 g/mol
LogP3.20
Rot. Bonds8

About 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide

5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 167444167) has the molecular formula C26H35N11O and a molecular weight of 517.64 g/mol. Its IUPAC name is 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
PubChem CID167444167
Molecular FormulaC26H35N11O
Molecular Weight517.64 g/mol
Exact Mass517.30
IUPAC Name5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1nn(C)cc1Nc1ncc2c(Nc3cc(C(=O)NCCN4CCCC4(C)C)cnc3C)nn(C)c2n1
InChIInChI=1S/C26H35N11O/c1-16-20(12-18(13-28-16)24(38)27-9-11-37-10-7-8-26(37,3)4)30-22-19-14-29-25(32-23(19)36(6)34-22)31-21-15-35(5)33-17(21)2/h12-15H,7-11H2,1-6H3,(H,27,38)(H,30,34)(H,29,31,32)
InChIKeyJLWHTPAKLXHCPR-UHFFFAOYSA-N
XLogP3.20
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide (CID 167444167) is 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide is Cc1nn(C)cc1Nc1ncc2c(Nc3cc(C(=O)NCCN4CCCC4(C)C)cnc3C)nn(C)c2n1.
What is the InChIKey of 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is JLWHTPAKLXHCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N11O/c1-16-20(12-18(13-28-16)24(38)27-9-11-37-10-7-8-26(37,3)4)30-22-19-14-29-25(32-23(19)36(6)34-22)31-21-15-35(5)33-17(21)2/h12-15H,7-11H2,1-6H3,(H,27,38)(H,30,34)(H,29,31,32).
What are the key properties of 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 517.64 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 167444167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).