N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C30H29N9O3 — CID 123298238

IUPACN-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ncc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H29N9O3/c1-36(20-13-14-20)15-7-12-25(40)37(2)21-8-6-9-22(16-21)38-28-26(27(31)34-19-35-28)39(30(38)41)29-32-17-24(18-33-29)42-23-10-4-3-5-11-23/h3-12,16-20H,13-15H2,1-2H3,(H2,31,34,35)
InChIKeyGVBSMUWKMUNXRJ-UHFFFAOYSA-N
MW563.62 g/mol
LogP3.35
Rot. Bonds9

About N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 123298238) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
PubChem CID123298238
Molecular FormulaC30H29N9O3
Molecular Weight563.62 g/mol
Exact Mass563.24
IUPAC NameN-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ncc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H29N9O3/c1-36(20-13-14-20)15-7-12-25(40)37(2)21-8-6-9-22(16-21)38-28-26(27(31)34-19-35-28)39(30(38)41)29-32-17-24(18-33-29)42-23-10-4-3-5-11-23/h3-12,16-20H,13-15H2,1-2H3,(H2,31,34,35)
InChIKeyGVBSMUWKMUNXRJ-UHFFFAOYSA-N
XLogP3.35
TPSA137.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 123298238) is N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ncc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is GVBSMUWKMUNXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-36(20-13-14-20)15-7-12-25(40)37(2)21-8-6-9-22(16-21)38-28-26(27(31)34-19-35-28)39(30(38)41)29-32-17-24(18-33-29)42-23-10-4-3-5-11-23/h3-12,16-20H,13-15H2,1-2H3,(H2,31,34,35).
What are the key properties of N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 563.62 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 123298238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).