N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide

C27H26N8O — CID 138393067

IUPACN-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cc2nn1C
InChIInChI=1S/C27H26N8O/c1-17-21-13-12-20(16-24(21)33-35(17)3)34(2)25-14-15-29-27(32-25)30-19-10-8-18(9-11-19)26(36)31-23-7-5-4-6-22(23)28/h4-16H,28H2,1-3H3,(H,31,36)(H,29,30,32)
InChIKeyIPBGKKBBYNOXCG-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.02
Rot. Bonds6

About N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide

N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide (PubChem CID 138393067) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide
PubChem CID138393067
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC NameN-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cc2nn1C
InChIInChI=1S/C27H26N8O/c1-17-21-13-12-20(16-24(21)33-35(17)3)34(2)25-14-15-29-27(32-25)30-19-10-8-18(9-11-19)26(36)31-23-7-5-4-6-22(23)28/h4-16H,28H2,1-3H3,(H,31,36)(H,29,30,32)
InChIKeyIPBGKKBBYNOXCG-UHFFFAOYSA-N
XLogP5.02
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 73602827
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CID 44235886
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925936
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925937

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide (CID 138393067) is N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide is Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cc2nn1C.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is IPBGKKBBYNOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-17-21-13-12-20(16-24(21)33-35(17)3)34(2)25-14-15-29-27(32-25)30-19-10-8-18(9-11-19)26(36)31-23-7-5-4-6-22(23)28/h4-16H,28H2,1-3H3,(H,31,36)(H,29,30,32).
What are the key properties of N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide?
N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 478.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 138393067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).