2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide

C35H46ClN7O2 — CID 58235750

About 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide

2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide (PubChem CID 58235750) has the molecular formula C35H46ClN7O2 and a molecular weight of 632.25 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide
• PubChem CID: 58235750
• Molecular Formula: C35H46ClN7O2
• Molecular Weight: 632.25 g/mol
• Exact Mass: 631.34
• IUPAC Name: 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide
• SMILES: CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2C(=O)NC2CCC2)n1
• InChI: InChI=1S/C35H46ClN7O2/c1-24(2)45-32-22-28(42-15-13-27(14-16-42)43-19-17-41(3)18-20-43)12-11-25(32)21-33-37-23-30(36)34(40-33)39-31-10-5-4-9-29(31)35(44)38-26-7-6-8-26/h4-5,9-12,22-24,26-27H,6-8,13-21H2,1-3H3,(H,38,44)(H,37,39,40)
• InChIKey: ILCOZGZVOJQZAG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.25
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide (CID 58235750) is 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide is CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2C(=O)NC2CCC2)n1.

What is the InChIKey of 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide?

The InChIKey is ILCOZGZVOJQZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN7O2/c1-24(2)45-32-22-28(42-15-13-27(14-16-42)43-19-17-41(3)18-20-43)12-11-25(32)21-33-37-23-30(36)34(40-33)39-31-10-5-4-9-29(31)35(44)38-26-7-6-8-26/h4-5,9-12,22-24,26-27H,6-8,13-21H2,1-3H3,(H,38,44)(H,37,39,40).

What are the key properties of 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide?

2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide has a molecular weight of 632.25 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide is sourced from PubChem (CID 58235750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).