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

C24H29N11O — CID 167444177

About 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

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 (PubChem CID 167444177) has the molecular formula C24H29N11O and a molecular weight of 487.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167444177
• Molecular Formula: C24H29N11O
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.26
• IUPAC Name: 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
• SMILES: Cc1ncc(C(=O)NCCN2CC[C@H](C)C2)cc1Nc1nn(C)c2nc(Nc3cncnc3)ncc12
• InChI: InChI=1S/C24H29N11O/c1-15-4-6-35(13-15)7-5-27-23(36)17-8-20(16(2)28-9-17)31-21-19-12-29-24(32-22(19)34(3)33-21)30-18-10-25-14-26-11-18/h8-12,14-15H,4-7,13H2,1-3H3,(H,27,36)(H,31,33)(H,29,30,32)/t15-/m0/s1
• InChIKey: ORPPUTLSSYRSAT-HNNXBMFYSA-N
• XLogP: 2.42
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ncc(C(=O)NCCN2CC[C@H](C)C2)cc1Nc1nn(C)c2nc(Nc3cncnc3)ncc12.

What is the InChIKey of 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?

The InChIKey is ORPPUTLSSYRSAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N11O/c1-15-4-6-35(13-15)7-5-27-23(36)17-8-20(16(2)28-9-17)31-21-19-12-29-24(32-22(19)34(3)33-21)30-18-10-25-14-26-11-18/h8-12,14-15H,4-7,13H2,1-3H3,(H,27,36)(H,31,33)(H,29,30,32)/t15-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 487.57 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167444177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).