N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H31N7O2 — CID 10152445

IUPACN-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(CO)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIInChI=1S/C29H31N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)
InChIKeyHWZPPDMBLZOREF-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.77
Rot. Bonds8

About N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 10152445) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID10152445
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC NameN-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(CO)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIInChI=1S/C29H31N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)
InChIKeyHWZPPDMBLZOREF-UHFFFAOYSA-N
XLogP3.77
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-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

Related Compounds

Imatinib
CID 5291
Imatinib Mesylate
CID 123596
4-((4-Methyl-1-piperazinyl)methyl)-N-(3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-benzamide
CID 4369496
Risvodetinib
CID 122650693
Cgp-74588
CID 9869737
PDGFRalpha kinase inhibitor 1
CID 129318936
Cgp-53716
CID 9864718
N-Desmethyl imatinib mesylate
CID 10188302
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49848258
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(5-methyl-4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 76335931
(3-(4-((5-(Hydroxymethyl)-2-methylphenyl)(methyl)amino)pyrimidin-2-ylamino)-5-morpholinophenyl)(morpholino)methanone
CID 25015412
Genfatinib-d3 (Imatinib-d3)
CID 25235817

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 10152445) is N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ccc(CO)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1.
What is the InChIKey of N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is HWZPPDMBLZOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 10152445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).