N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C30H33N7O — CID 24897305

IUPACN-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cn1
InChIInChI=1S/C30H33N7O/c1-21-4-11-26(18-28(21)35-30-31-13-12-27(34-30)25-8-5-22(2)32-19-25)33-29(38)24-9-6-23(7-10-24)20-37-16-14-36(3)15-17-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,33,38)(H,31,34,35)
InChIKeyAFMXVBAHMGWYAZ-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.90
Rot. Bonds7

About N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 24897305) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID24897305
Molecular FormulaC30H33N7O
Molecular Weight507.64 g/mol
Exact Mass507.27
IUPAC NameN-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cn1
InChIInChI=1S/C30H33N7O/c1-21-4-11-26(18-28(21)35-30-31-13-12-27(34-30)25-8-5-22(2)32-19-25)33-29(38)24-9-6-23(7-10-24)20-37-16-14-36(3)15-17-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,33,38)(H,31,34,35)
InChIKeyAFMXVBAHMGWYAZ-UHFFFAOYSA-N
XLogP4.90
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 24897305) is N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cn1.
What is the InChIKey of N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is AFMXVBAHMGWYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O/c1-21-4-11-26(18-28(21)35-30-31-13-12-27(34-30)25-8-5-22(2)32-19-25)33-29(38)24-9-6-23(7-10-24)20-37-16-14-36(3)15-17-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,33,38)(H,31,34,35).
What are the key properties of N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 507.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 24897305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).