4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide

C27H23Cl2N7O — CID 162673511

IUPAC4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(Cl)c(Cl)c2)c2ccn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C27H23Cl2N7O/c28-20-10-7-17(13-21(20)29)14-32-24-19-11-12-36(25(19)35-27(31)34-24)15-16-5-8-18(9-6-16)26(37)33-23-4-2-1-3-22(23)30/h1-13H,14-15,30H2,(H,33,37)(H3,31,32,34,35)
InChIKeyQKZBNMDAMADGKW-UHFFFAOYSA-N
MW532.44 g/mol
LogP5.82
Rot. Bonds7

About 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide

4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 162673511) has the molecular formula C27H23Cl2N7O and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
PubChem CID162673511
Molecular FormulaC27H23Cl2N7O
Molecular Weight532.44 g/mol
Exact Mass531.13
IUPAC Name4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(Cl)c(Cl)c2)c2ccn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C27H23Cl2N7O/c28-20-10-7-17(13-21(20)29)14-32-24-19-11-12-36(25(19)35-27(31)34-24)15-16-5-8-18(9-6-16)26(37)33-23-4-2-1-3-22(23)30/h1-13H,14-15,30H2,(H,33,37)(H3,31,32,34,35)
InChIKeyQKZBNMDAMADGKW-UHFFFAOYSA-N
XLogP5.82
TPSA123.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 55.82
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

4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
CID 162670161
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
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N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
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CID 10159021
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CID 63045267
N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
N-(2-aminophenyl)-4-[(3-methylindazol-2-yl)methyl]benzamide
CID 24990408
N-(2-aminophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 58930508
1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]indazole-3-carboxylic acid
CID 59341274
N-(2-aminophenyl)-4-(benzimidazol-1-ylmethyl)-3-chlorobenzamide
CID 11632239
N-[4-[(3,4-dichlorophenyl)methylamino]-2-methylquinolin-8-yl]benzamide
CID 59474775

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide (CID 162673511) is 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide is Nc1nc(NCc2ccc(Cl)c(Cl)c2)c2ccn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1.
What is the InChIKey of 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is QKZBNMDAMADGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N7O/c28-20-10-7-17(13-21(20)29)14-32-24-19-11-12-36(25(19)35-27(31)34-24)15-16-5-8-18(9-6-16)26(37)33-23-4-2-1-3-22(23)30/h1-13H,14-15,30H2,(H,33,37)(H3,31,32,34,35).
What are the key properties of 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 532.44 g/mol, XLogP of 5.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 162673511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).