N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide

C24H22ClN7O — CID 20786083

IUPACN-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc(Cl)cc(NCc3cccnc3)n2)cc1
InChIInChI=1S/C24H22ClN7O/c25-21-12-22(28-15-17-4-3-11-27-13-17)32-24(31-21)29-14-16-7-9-18(10-8-16)23(33)30-20-6-2-1-5-19(20)26/h1-13H,14-15,26H2,(H,30,33)(H2,28,29,31,32)
InChIKeySHOFNVAKFGSHCF-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.58
Rot. Bonds8

About N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 20786083) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID20786083
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC NameN-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc(Cl)cc(NCc3cccnc3)n2)cc1
InChIInChI=1S/C24H22ClN7O/c25-21-12-22(28-15-17-4-3-11-27-13-17)32-24(31-21)29-14-16-7-9-18(10-8-16)23(33)30-20-6-2-1-5-19(20)26/h1-13H,14-15,26H2,(H,30,33)(H2,28,29,31,32)
InChIKeySHOFNVAKFGSHCF-UHFFFAOYSA-N
XLogP4.58
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide
CID 58930493
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CID 67397836
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67401386
but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
CID 57350010
N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide
CID 22478791
N-(2-aminophenyl)-4-(4-pyridin-3-ylbutanoylamino)benzamide
CID 22668144
N-(2-aminophenyl)-4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 11494562
N-(2-chlorophenyl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109329921
N-(2-aminophenyl)-5-(pyridin-3-ylmethylamino)-1-benzofuran-2-carboxamide
CID 58930599
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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide (CID 20786083) is N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nc(Cl)cc(NCc3cccnc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is SHOFNVAKFGSHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c25-21-12-22(28-15-17-4-3-11-27-13-17)32-24(31-21)29-14-16-7-9-18(10-8-16)23(33)30-20-6-2-1-5-19(20)26/h1-13H,14-15,26H2,(H,30,33)(H2,28,29,31,32).
What are the key properties of N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 459.94 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 20786083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).