4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide

C23H30N10OS — CID 167444282

About 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide

4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 167444282) has the molecular formula C23H30N10OS and a molecular weight of 494.63 g/mol. Its IUPAC name is 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 167444282
• Molecular Formula: C23H30N10OS
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.23
• IUPAC Name: 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C(=O)NCCN2CCC[C@@H]2C)sc1Nc1nn(C)c2nc(Nc3cnn(C)c3)ncc12
• InChI: InChI=1S/C23H30N10OS/c1-14-10-18(21(34)24-7-9-33-8-5-6-15(33)2)35-22(14)28-19-17-12-25-23(29-20(17)32(4)30-19)27-16-11-26-31(3)13-16/h10-13,15H,5-9H2,1-4H3,(H,24,34)(H,28,30)(H,25,27,29)/t15-/m0/s1
• InChIKey: FQFULLGWBLSUOS-HNNXBMFYSA-N
• XLogP: 3.17
• TPSA: 117.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide (CID 167444282) is 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide is Cc1cc(C(=O)NCCN2CCC[C@@H]2C)sc1Nc1nn(C)c2nc(Nc3cnn(C)c3)ncc12.

What is the InChIKey of 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is FQFULLGWBLSUOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N10OS/c1-14-10-18(21(34)24-7-9-33-8-5-6-15(33)2)35-22(14)28-19-17-12-25-23(29-20(17)32(4)30-19)27-16-11-26-31(3)13-16/h10-13,15H,5-9H2,1-4H3,(H,24,34)(H,28,30)(H,25,27,29)/t15-/m0/s1.

What are the key properties of 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide?

4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 494.63 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 167444282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).