3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one

C21H20FN7O — CID 118190407

IUPAC3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one
SMILESC[C@H](NC1=NCNc2nc[nH]c21)c1nc2ccc(F)cc2c(=O)n1C1=CCCC=C1
InChIInChI=1S/C21H20FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h3,5-10,12,25H,2,4,11H2,1H3,(H,23,24)(H,26,27)/t12-/m0/s1
InChIKeyVNEGDZMYQCODHH-LBPRGKRZSA-N
MW405.44 g/mol
LogP2.93
Rot. Bonds3

About 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one

3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one (PubChem CID 118190407) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one
PubChem CID118190407
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one
SMILESC[C@H](NC1=NCNc2nc[nH]c21)c1nc2ccc(F)cc2c(=O)n1C1=CCCC=C1
InChIInChI=1S/C21H20FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h3,5-10,12,25H,2,4,11H2,1H3,(H,23,24)(H,26,27)/t12-/m0/s1
InChIKeyVNEGDZMYQCODHH-LBPRGKRZSA-N
XLogP2.93
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one (CID 118190407) is 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one is C[C@H](NC1=NCNc2nc[nH]c21)c1nc2ccc(F)cc2c(=O)n1C1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one?
The InChIKey is VNEGDZMYQCODHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h3,5-10,12,25H,2,4,11H2,1H3,(H,23,24)(H,26,27)/t12-/m0/s1.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one?
3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one has a molecular weight of 405.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-[(1S)-1-(3,7-dihydro-2H-purin-6-ylamino)ethyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 118190407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).