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

C28H27N7O2 — CID 162674252

IUPAC4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESCOc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H27N7O2/c1-37-21-12-8-18(9-13-21)16-31-25-22-14-15-35(26(22)34-28(30)33-25)17-19-6-10-20(11-7-19)27(36)32-24-5-3-2-4-23(24)29/h2-15H,16-17,29H2,1H3,(H,32,36)(H3,30,31,33,34)
InChIKeyJWXHIPSZFWHKFV-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.52
Rot. Bonds8

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

4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 162674252) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
PubChem CID162674252
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESCOc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H27N7O2/c1-37-21-12-8-18(9-13-21)16-31-25-22-14-15-35(26(22)34-28(30)33-25)17-19-6-10-20(11-7-19)27(36)32-24-5-3-2-4-23(24)29/h2-15H,16-17,29H2,1H3,(H,32,36)(H3,30,31,33,34)
InChIKeyJWXHIPSZFWHKFV-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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide (CID 162674252) is 4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide is COc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of 4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is JWXHIPSZFWHKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-37-21-12-8-18(9-13-21)16-31-25-22-14-15-35(26(22)34-28(30)33-25)17-19-6-10-20(11-7-19)27(36)32-24-5-3-2-4-23(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-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide?
4-[[2-amino-4-[(4-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-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 162674252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).