N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide

C30H38Cl2N8O2 — CID 170547398

About N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 170547398) has the molecular formula C30H38Cl2N8O2 and a molecular weight of 613.59 g/mol. Its IUPAC name is N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 170547398
• Molecular Formula: C30H38Cl2N8O2
• Molecular Weight: 613.59 g/mol
• Exact Mass: 612.25
• IUPAC Name: N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(Cl)ccc2NC(C)=O)n1
• InChI: InChI=1S/C30H38Cl2N8O2/c1-19-15-26(28(42-4)17-27(19)40-9-7-22(8-10-40)39-13-11-38(3)12-14-39)36-30-33-18-23(32)29(37-30)35-25-16-21(31)5-6-24(25)34-20(2)41/h5-6,15-18,22H,7-14H2,1-4H3,(H,34,41)(H2,33,35,36,37)
• InChIKey: CBDWEDGISOTVBT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 97.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide (CID 170547398) is N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(Cl)ccc2NC(C)=O)n1.

What is the InChIKey of N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is CBDWEDGISOTVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N8O2/c1-19-15-26(28(42-4)17-27(19)40-9-7-22(8-10-40)39-13-11-38(3)12-14-39)36-30-33-18-23(32)29(37-30)35-25-16-21(31)5-6-24(25)34-20(2)41/h5-6,15-18,22H,7-14H2,1-4H3,(H,34,41)(H2,33,35,36,37).

What are the key properties of N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide?

N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 613.59 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 170547398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).