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

C35H36N8O — CID 122650577

IUPACN-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccnc(-c2cncc(-c3ccnc(Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)c1
InChIInChI=1S/C35H36N8O/c1-24-10-12-37-33(18-24)29-19-28(21-36-22-29)31-11-13-38-35(40-31)41-32-20-30(9-4-25(32)2)39-34(44)27-7-5-26(6-8-27)23-43-16-14-42(3)15-17-43/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,44)(H,38,40,41)
InChIKeyAKRIJSSBKYPXID-UHFFFAOYSA-N
MW584.73 g/mol
LogP5.96
Rot. Bonds8

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

N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 122650577) has the molecular formula C35H36N8O and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID122650577
Molecular FormulaC35H36N8O
Molecular Weight584.73 g/mol
Exact Mass584.30
IUPAC NameN-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccnc(-c2cncc(-c3ccnc(Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)c1
InChIInChI=1S/C35H36N8O/c1-24-10-12-37-33(18-24)29-19-28(21-36-22-29)31-11-13-38-35(40-31)41-32-20-30(9-4-25(32)2)39-34(44)27-7-5-26(6-8-27)23-43-16-14-42(3)15-17-43/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,44)(H,38,40,41)
InChIKeyAKRIJSSBKYPXID-UHFFFAOYSA-N
XLogP5.96
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 122650577) is N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-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-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccnc(-c2cncc(-c3ccnc(Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)c1.
What is the InChIKey of N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is AKRIJSSBKYPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O/c1-24-10-12-37-33(18-24)29-19-28(21-36-22-29)31-11-13-38-35(40-31)41-32-20-30(9-4-25(32)2)39-34(44)27-7-5-26(6-8-27)23-43-16-14-42(3)15-17-43/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,44)(H,38,40,41).
What are the key properties of N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 584.73 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-[5-(4-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 122650577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).