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

C30H39ClN8O2 — CID 170547374

About N-[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-[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 170547374) has the molecular formula C30H39ClN8O2 and a molecular weight of 579.15 g/mol. Its IUPAC name is N-[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-[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: 170547374
• Molecular Formula: C30H39ClN8O2
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.29
• IUPAC Name: N-[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(Nc2ccccc2NC(C)=O)n1
• InChI: InChI=1S/C30H39ClN8O2/c1-20-17-26(28(41-4)18-27(20)39-11-9-22(10-12-39)38-15-13-37(3)14-16-38)35-30-32-19-23(31)29(36-30)34-25-8-6-5-7-24(25)33-21(2)40/h5-8,17-19,22H,9-16H2,1-4H3,(H,33,40)(H2,32,34,35,36)
• InChIKey: QAXSNJQWDPVVOY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 97.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[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-[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 170547374) is N-[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-[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-[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(Nc2ccccc2NC(C)=O)n1.

What is the InChIKey of N-[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 QAXSNJQWDPVVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN8O2/c1-20-17-26(28(41-4)18-27(20)39-11-9-22(10-12-39)38-15-13-37(3)14-16-38)35-30-32-19-23(31)29(36-30)34-25-8-6-5-7-24(25)33-21(2)40/h5-8,17-19,22H,9-16H2,1-4H3,(H,33,40)(H2,32,34,35,36).

What are the key properties of N-[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-[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 579.15 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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 170547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).