ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one

C19H23FN8O — CID 144566973

IUPACethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
SMILESCC.CC(C)Nn1c(CNc2ncnc3nc[nH]c23)nc2cccc(F)c2c1=O
InChIInChI=1S/C17H17FN8O.C2H6/c1-9(2)25-26-12(24-11-5-3-4-10(18)13(11)17(26)27)6-19-15-14-16(21-7-20-14)23-8-22-15;1-2/h3-5,7-9,25H,6H2,1-2H3,(H2,19,20,21,22,23);1-2H3
InChIKeyNHCPGGGHNTXGMI-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.79
Rot. Bonds5

About ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one

ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one (PubChem CID 144566973) has the molecular formula C19H23FN8O and a molecular weight of 398.45 g/mol. Its IUPAC name is ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one.

Molecular Properties

Compound Nameethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
PubChem CID144566973
Molecular FormulaC19H23FN8O
Molecular Weight398.45 g/mol
Exact Mass398.20
IUPAC Nameethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
SMILESCC.CC(C)Nn1c(CNc2ncnc3nc[nH]c23)nc2cccc(F)c2c1=O
InChIInChI=1S/C17H17FN8O.C2H6/c1-9(2)25-26-12(24-11-5-3-4-10(18)13(11)17(26)27)6-19-15-14-16(21-7-20-14)23-8-22-15;1-2/h3-5,7-9,25H,6H2,1-2H3,(H2,19,20,21,22,23);1-2H3
InChIKeyNHCPGGGHNTXGMI-UHFFFAOYSA-N
XLogP2.79
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 144567069
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 123870667
3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 90063504
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
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-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
The IUPAC name of ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one (CID 144566973) is ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one.
What is the SMILES notation for ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
The canonical SMILES for ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one is CC.CC(C)Nn1c(CNc2ncnc3nc[nH]c23)nc2cccc(F)c2c1=O.
What is the InChIKey of ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
The InChIKey is NHCPGGGHNTXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN8O.C2H6/c1-9(2)25-26-12(24-11-5-3-4-10(18)13(11)17(26)27)6-19-15-14-16(21-7-20-14)23-8-22-15;1-2/h3-5,7-9,25H,6H2,1-2H3,(H2,19,20,21,22,23);1-2H3.
What are the key properties of ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one has a molecular weight of 398.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one is sourced from PubChem (CID 144566973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).