N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C30H37N7O3S2 — CID 139306022

About N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 139306022) has the molecular formula C30H37N7O3S2 and a molecular weight of 607.81 g/mol. Its IUPAC name is N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 139306022
• Molecular Formula: C30H37N7O3S2
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2NS(C)(=O)=O)c2sccc2n1
• InChI: InChI=1S/C30H37N7O3S2/c1-20-18-25(27(40-2)19-26(20)37-15-10-21(11-16-37)36-13-6-7-14-36)33-30-32-24-12-17-41-28(24)29(34-30)31-22-8-4-5-9-23(22)35-42(3,38)39/h4-5,8-9,12,17-19,21,35H,6-7,10-11,13-16H2,1-3H3,(H2,31,32,33,34)
• InChIKey: DAFQPHHQYZCCTH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.81
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 139306022) is N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2NS(C)(=O)=O)c2sccc2n1.

What is the InChIKey of N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is DAFQPHHQYZCCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S2/c1-20-18-25(27(40-2)19-26(20)37-15-10-21(11-16-37)36-13-6-7-14-36)33-30-32-24-12-17-41-28(24)29(34-30)31-22-8-4-5-9-23(22)35-42(3,38)39/h4-5,8-9,12,17-19,21,35H,6-7,10-11,13-16H2,1-3H3,(H2,31,32,33,34).

What are the key properties of N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 607.81 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 139306022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).