N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C33H31N7O3 — CID 154061146

IUPACN-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C33H31N7O3/c1-37(24-17-18-24)19-7-12-28(41)38(2)26-10-6-11-27(20-26)40-32-29(31(34)35-21-36-32)39(33(40)43)25-15-13-23(14-16-25)30(42)22-8-4-3-5-9-22/h3-16,20-21,24H,17-19H2,1-2H3,(H2,34,35,36)
InChIKeyNUQRIZMRPVPOPX-UHFFFAOYSA-N
MW573.66 g/mol
LogP4.00
Rot. Bonds9

About N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 154061146) has the molecular formula C33H31N7O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
PubChem CID154061146
Molecular FormulaC33H31N7O3
Molecular Weight573.66 g/mol
Exact Mass573.25
IUPAC NameN-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C33H31N7O3/c1-37(24-17-18-24)19-7-12-28(41)38(2)26-10-6-11-27(20-26)40-32-29(31(34)35-21-36-32)39(33(40)43)25-15-13-23(14-16-25)30(42)22-8-4-3-5-9-22/h3-16,20-21,24H,17-19H2,1-2H3,(H2,34,35,36)
InChIKeyNUQRIZMRPVPOPX-UHFFFAOYSA-N
XLogP4.00
TPSA119.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 154061146) is N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is NUQRIZMRPVPOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O3/c1-37(24-17-18-24)19-7-12-28(41)38(2)26-10-6-11-27(20-26)40-32-29(31(34)35-21-36-32)39(33(40)43)25-15-13-23(14-16-25)30(42)22-8-4-3-5-9-22/h3-16,20-21,24H,17-19H2,1-2H3,(H2,34,35,36).
What are the key properties of N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 573.66 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 154061146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).