N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H31N7O — CID 10289059

IUPACN-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1-c1ccncc1-c1ccnc(N)n1
InChIInChI=1S/C29H31N7O/c1-20-17-23(7-8-24(20)25-9-11-31-18-26(25)27-10-12-32-29(30)34-27)33-28(37)22-5-3-21(4-6-22)19-36-15-13-35(2)14-16-36/h3-12,17-18H,13-16,19H2,1-2H3,(H,33,37)(H2,30,32,34)
InChIKeyOKUWPMIOVNCQNK-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.10
Rot. Bonds6

About N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 10289059) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID10289059
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC NameN-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1-c1ccncc1-c1ccnc(N)n1
InChIInChI=1S/C29H31N7O/c1-20-17-23(7-8-24(20)25-9-11-31-18-26(25)27-10-12-32-29(30)34-27)33-28(37)22-5-3-21(4-6-22)19-36-15-13-35(2)14-16-36/h3-12,17-18H,13-16,19H2,1-2H3,(H,33,37)(H2,30,32,34)
InChIKeyOKUWPMIOVNCQNK-UHFFFAOYSA-N
XLogP4.10
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 10289059) is N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1-c1ccncc1-c1ccnc(N)n1.
What is the InChIKey of N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is OKUWPMIOVNCQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-20-17-23(7-8-24(20)25-9-11-31-18-26(25)27-10-12-32-29(30)34-27)33-28(37)22-5-3-21(4-6-22)19-36-15-13-35(2)14-16-36/h3-12,17-18H,13-16,19H2,1-2H3,(H,33,37)(H2,30,32,34).
What are the key properties of N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 493.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-aminopyrimidin-4-yl)-4-pyridinyl]-3-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 10289059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).