N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C30H32BrN7O2 — CID 11786763

About N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 11786763) has the molecular formula C30H32BrN7O2 and a molecular weight of 602.54 g/mol. Its IUPAC name is N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 11786763
• Molecular Formula: C30H32BrN7O2
• Molecular Weight: 602.54 g/mol
• Exact Mass: 601.18
• IUPAC Name: N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: COc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncc(Br)c4)n3)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C30H32BrN7O2/c1-20-4-7-25(16-27(20)36-30-33-9-8-26(35-30)23-14-24(31)18-32-17-23)34-29(39)21-5-6-22(28(15-21)40-3)19-38-12-10-37(2)11-13-38/h4-9,14-18H,10-13,19H2,1-3H3,(H,34,39)(H,33,35,36)
• InChIKey: LOFYYFNFOXZOJH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 11786763) is N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide is COc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncc(Br)c4)n3)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is LOFYYFNFOXZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN7O2/c1-20-4-7-25(16-27(20)36-30-33-9-8-26(35-30)23-14-24(31)18-32-17-23)34-29(39)21-5-6-22(28(15-21)40-3)19-38-12-10-37(2)11-13-38/h4-9,14-18H,10-13,19H2,1-3H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 602.54 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 11786763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).