(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide

C28H24ClN7O — CID 162672222

IUPAC(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)cc1
InChIInChI=1S/C28H24ClN7O/c29-28-34-26(31-16-20-6-2-1-3-7-20)25-27(35-28)36(18-32-25)17-21-12-10-19(11-13-21)14-15-24(37)33-23-9-5-4-8-22(23)30/h1-15,18H,16-17,30H2,(H,33,37)(H,31,34,35)/b15-14+
InChIKeyAYLRQRWOQQFBNX-CCEZHUSRSA-N
MW510.00 g/mol
LogP5.37
Rot. Bonds8

About (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide (PubChem CID 162672222) has the molecular formula C28H24ClN7O and a molecular weight of 510.00 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
PubChem CID162672222
Molecular FormulaC28H24ClN7O
Molecular Weight510.00 g/mol
Exact Mass509.17
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)cc1
InChIInChI=1S/C28H24ClN7O/c29-28-34-26(31-16-20-6-2-1-3-7-20)25-27(35-28)36(18-32-25)17-21-12-10-19(11-13-21)14-15-24(37)33-23-9-5-4-8-22(23)30/h1-15,18H,16-17,30H2,(H,33,37)(H,31,34,35)/b15-14+
InChIKeyAYLRQRWOQQFBNX-CCEZHUSRSA-N
XLogP5.37
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide (CID 162672222) is (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is AYLRQRWOQQFBNX-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H24ClN7O/c29-28-34-26(31-16-20-6-2-1-3-7-20)25-27(35-28)36(18-32-25)17-21-12-10-19(11-13-21)14-15-24(37)33-23-9-5-4-8-22(23)30/h1-15,18H,16-17,30H2,(H,33,37)(H,31,34,35)/b15-14+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 510.00 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162672222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).