3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C18H19FN8O — CID 90063504

IUPAC3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCCN(C)n1c([C@H](C)Nc2ncnc3nc[nH]c23)nc2cccc(F)c2c1=O
InChIInChI=1S/C18H19FN8O/c1-4-26(3)27-17(25-12-7-5-6-11(19)13(12)18(27)28)10(2)24-16-14-15(21-8-20-14)22-9-23-16/h5-10H,4H2,1-3H3,(H2,20,21,22,23,24)/t10-/m0/s1
InChIKeyZTJMOLBUGGCPFH-JTQLQIEISA-N
MW382.40 g/mol
LogP1.96
Rot. Bonds5

About 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 90063504) has the molecular formula C18H19FN8O and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID90063504
Molecular FormulaC18H19FN8O
Molecular Weight382.40 g/mol
Exact Mass382.17
IUPAC Name3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCCN(C)n1c([C@H](C)Nc2ncnc3nc[nH]c23)nc2cccc(F)c2c1=O
InChIInChI=1S/C18H19FN8O/c1-4-26(3)27-17(25-12-7-5-6-11(19)13(12)18(27)28)10(2)24-16-14-15(21-8-20-14)22-9-23-16/h5-10H,4H2,1-3H3,(H2,20,21,22,23,24)/t10-/m0/s1
InChIKeyZTJMOLBUGGCPFH-JTQLQIEISA-N
XLogP1.96
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
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
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043919
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
CID 136612418

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 90063504) is 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CCN(C)n1c([C@H](C)Nc2ncnc3nc[nH]c23)nc2cccc(F)c2c1=O.
What is the InChIKey of 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is ZTJMOLBUGGCPFH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19FN8O/c1-4-26(3)27-17(25-12-7-5-6-11(19)13(12)18(27)28)10(2)24-16-14-15(21-8-20-14)22-9-23-16/h5-10H,4H2,1-3H3,(H2,20,21,22,23,24)/t10-/m0/s1.
What are the key properties of 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 382.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 90063504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).