N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C31H40N8O3S2 — CID 142729823

About N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 142729823) has the molecular formula C31H40N8O3S2 and a molecular weight of 636.85 g/mol. Its IUPAC name is N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 142729823
• Molecular Formula: C31H40N8O3S2
• Molecular Weight: 636.85 g/mol
• Exact Mass: 636.27
• IUPAC Name: N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
• SMILES: CC(C)Oc1nc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2scc(-c3cccc(NS(C)(=O)=O)c3)c2n1
• InChI: InChI=1S/C31H40N8O3S2/c1-21(2)42-30-26(8-9-28(34-30)39-16-14-38(15-17-39)24-10-12-37(3)13-11-24)33-31-32-19-27-29(35-31)25(20-43-27)22-6-5-7-23(18-22)36-44(4,40)41/h5-9,18-21,24,36H,10-17H2,1-4H3,(H,32,33,35)
• InChIKey: PHBYBTOUDRFNFN-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.85
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 142729823) is N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CC(C)Oc1nc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2scc(-c3cccc(NS(C)(=O)=O)c3)c2n1.

What is the InChIKey of N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

The InChIKey is PHBYBTOUDRFNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3S2/c1-21(2)42-30-26(8-9-28(34-30)39-16-14-38(15-17-39)24-10-12-37(3)13-11-24)33-31-32-19-27-29(35-31)25(20-43-27)22-6-5-7-23(18-22)36-44(4,40)41/h5-9,18-21,24,36H,10-17H2,1-4H3,(H,32,33,35).

What are the key properties of N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 636.85 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-propan-2-yloxy-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 142729823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).