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

C28H27N7O2 — CID 162670161

IUPAC4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESCOc1cccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C28H27N7O2/c1-37-21-6-4-5-19(15-21)16-31-25-22-13-14-35(26(22)34-28(30)33-25)17-18-9-11-20(12-10-18)27(36)32-24-8-3-2-7-23(24)29/h2-15H,16-17,29H2,1H3,(H,32,36)(H3,30,31,33,34)
InChIKeyJYYOWZJXNHBQPU-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.52
Rot. Bonds8

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

4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 162670161) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
PubChem CID162670161
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESCOc1cccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C28H27N7O2/c1-37-21-6-4-5-19(15-21)16-31-25-22-13-14-35(26(22)34-28(30)33-25)17-18-9-11-20(12-10-18)27(36)32-24-8-3-2-7-23(24)29/h2-15H,16-17,29H2,1H3,(H,32,36)(H3,30,31,33,34)
InChIKeyJYYOWZJXNHBQPU-UHFFFAOYSA-N
XLogP4.52
TPSA133.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-amino-4-[(3,4-dichlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
CID 162673511
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
N-(2-aminophenyl)-5-[(3-methoxyphenyl)methylamino]-1-benzofuran-2-carboxamide
CID 58930472
N-(2-aminophenyl)-4-[(3-methoxyindazol-2-yl)methyl]benzamide
CID 59341329
N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide
CID 22478791
(E)-N-(2-aminophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]prop-2-enamide
CID 89001839
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
CID 174854495
N-(2-aminophenyl)-4-[[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
CID 155565261
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide
CID 11682859
N-(2-aminophenyl)-4-[(3-methylindazol-2-yl)methyl]benzamide
CID 24990408

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide (CID 162670161) is 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide is COc1cccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1.
What is the InChIKey of 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is JYYOWZJXNHBQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-37-21-6-4-5-19(15-21)16-31-25-22-13-14-35(26(22)34-28(30)33-25)17-18-9-11-20(12-10-18)27(36)32-24-8-3-2-7-23(24)29/h2-15H,16-17,29H2,1H3,(H,32,36)(H3,30,31,33,34).
What are the key properties of 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 493.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 162670161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).