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

C24H30N10OS — CID 167444348

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

N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide (PubChem CID 167444348) has the molecular formula C24H30N10OS and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide
• PubChem CID: 167444348
• Molecular Formula: C24H30N10OS
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide
• SMILES: Cc1cc(C(=O)NCCN2CCCC2(C)C)sc1Nc1nn(C)c2nc(Nc3cncnc3)ncc12
• InChI: InChI=1S/C24H30N10OS/c1-15-10-18(21(35)27-7-9-34-8-5-6-24(34,2)3)36-22(15)30-19-17-13-28-23(31-20(17)33(4)32-19)29-16-11-25-14-26-12-16/h10-14H,5-9H2,1-4H3,(H,27,35)(H,30,32)(H,28,29,31)
• InChIKey: ZTOOTJYDWMYTQK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide (CID 167444348) is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide is Cc1cc(C(=O)NCCN2CCCC2(C)C)sc1Nc1nn(C)c2nc(Nc3cncnc3)ncc12.

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

The InChIKey is ZTOOTJYDWMYTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N10OS/c1-15-10-18(21(35)27-7-9-34-8-5-6-24(34,2)3)36-22(15)30-19-17-13-28-23(31-20(17)33(4)32-19)29-16-11-25-14-26-12-16/h10-14H,5-9H2,1-4H3,(H,27,35)(H,30,32)(H,28,29,31).

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

N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 167444348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).