N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C30H39N9O3S — CID 140936156

About N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 140936156) has the molecular formula C30H39N9O3S and a molecular weight of 605.77 g/mol. Its IUPAC name is N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 140936156
• Molecular Formula: C30H39N9O3S
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.29
• IUPAC Name: N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2NS(C)(=O)=O)c2[nH]ccc2n1
• InChI: InChI=1S/C30H39N9O3S/c1-37-16-18-39(19-17-37)21-11-14-38(15-12-21)22-8-9-25(27(20-22)42-2)33-30-34-26-10-13-31-28(26)29(35-30)32-23-6-4-5-7-24(23)36-43(3,40)41/h4-10,13,20-21,31,36H,11-12,14-19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: RREIAKXYNCFMPX-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 140936156) is N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2NS(C)(=O)=O)c2[nH]ccc2n1.

What is the InChIKey of N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is RREIAKXYNCFMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3S/c1-37-16-18-39(19-17-37)21-11-14-38(15-12-21)22-8-9-25(27(20-22)42-2)33-30-34-26-10-13-31-28(26)29(35-30)32-23-6-4-5-7-24(23)36-43(3,40)41/h4-10,13,20-21,31,36H,11-12,14-19H2,1-3H3,(H2,32,33,34,35).

What are the key properties of N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 605.77 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 140936156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).