3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C24H25N8OP — CID 144566844

IUPAC3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCc1cc(P)cc(C)c1Nn1c(C(C)Nc2ncnc3nc[nH]c23)nc2cccc(C)c2c1=O
InChIInChI=1S/C24H25N8OP/c1-12-6-5-7-17-18(12)24(33)32(31-19-13(2)8-16(34)9-14(19)3)23(30-17)15(4)29-22-20-21(26-10-25-20)27-11-28-22/h5-11,15,31H,34H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyQENCLEIIZOMOQR-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.54
Rot. Bonds5

About 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 144566844) has the molecular formula C24H25N8OP and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID144566844
Molecular FormulaC24H25N8OP
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Name3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCc1cc(P)cc(C)c1Nn1c(C(C)Nc2ncnc3nc[nH]c23)nc2cccc(C)c2c1=O
InChIInChI=1S/C24H25N8OP/c1-12-6-5-7-17-18(12)24(33)32(31-19-13(2)8-16(34)9-14(19)3)23(30-17)15(4)29-22-20-21(26-10-25-20)27-11-28-22/h5-11,15,31H,34H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyQENCLEIIZOMOQR-UHFFFAOYSA-N
XLogP3.54
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one with MolForge

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Related Compounds

3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566883
3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566928
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
CID 144567018
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
CID 11517414
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331435
3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 141459000
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 144566844) is 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is Cc1cc(P)cc(C)c1Nn1c(C(C)Nc2ncnc3nc[nH]c23)nc2cccc(C)c2c1=O.
What is the InChIKey of 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is QENCLEIIZOMOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N8OP/c1-12-6-5-7-17-18(12)24(33)32(31-19-13(2)8-16(34)9-14(19)3)23(30-17)15(4)29-22-20-21(26-10-25-20)27-11-28-22/h5-11,15,31H,34H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 472.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 144566844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).