(7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C21H21FN6O2 — CID 69453582

IUPAC(7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1nc(-c2cc(F)ccc2[C@@H]2CC(=O)c3c(C)nc(N)nc3C2)c(C)nc1N
InChIInChI=1S/C21H21FN6O2/c1-9-17-15(27-21(24)26-9)6-11(7-16(17)29)13-5-4-12(22)8-14(13)18-10(2)25-19(23)20(28-18)30-3/h4-5,8,11H,6-7H2,1-3H3,(H2,23,25)(H2,24,26,27)/t11-/m0/s1
InChIKeyHQDTVPKFSUXQHP-NSHDSACASA-N
MW408.44 g/mol
LogP2.78
Rot. Bonds3

About (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 69453582) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID69453582
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name(7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1nc(-c2cc(F)ccc2[C@@H]2CC(=O)c3c(C)nc(N)nc3C2)c(C)nc1N
InChIInChI=1S/C21H21FN6O2/c1-9-17-15(27-21(24)26-9)6-11(7-16(17)29)13-5-4-12(22)8-14(13)18-10(2)25-19(23)20(28-18)30-3/h4-5,8,11H,6-7H2,1-3H3,(H2,23,25)(H2,24,26,27)/t11-/m0/s1
InChIKeyHQDTVPKFSUXQHP-NSHDSACASA-N
XLogP2.78
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 69453582) is (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is COc1nc(-c2cc(F)ccc2[C@@H]2CC(=O)c3c(C)nc(N)nc3C2)c(C)nc1N.
What is the InChIKey of (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is HQDTVPKFSUXQHP-NSHDSACASA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-9-17-15(27-21(24)26-9)6-11(7-16(17)29)13-5-4-12(22)8-14(13)18-10(2)25-19(23)20(28-18)30-3/h4-5,8,11H,6-7H2,1-3H3,(H2,23,25)(H2,24,26,27)/t11-/m0/s1.
What are the key properties of (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 408.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-amino-7-[2-(5-amino-6-methoxy-3-methylpyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 69453582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).