(7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C21H18FN7O — CID 69449502

IUPAC(7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N)nc2c1C(=O)C[C@@H](c1ccc(F)cc1-c1cnc3ncn(C)c3n1)C2
InChIInChI=1S/C21H18FN7O/c1-10-18-15(28-21(23)26-10)5-11(6-17(18)30)13-4-3-12(22)7-14(13)16-8-24-19-20(27-16)29(2)9-25-19/h3-4,7-9,11H,5-6H2,1-2H3,(H2,23,26,28)/t11-/m0/s1
InChIKeyKAEUIDRSSDMCBH-NSHDSACASA-N
MW403.42 g/mol
LogP2.76
Rot. Bonds2

About (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 69449502) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID69449502
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name(7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N)nc2c1C(=O)C[C@@H](c1ccc(F)cc1-c1cnc3ncn(C)c3n1)C2
InChIInChI=1S/C21H18FN7O/c1-10-18-15(28-21(23)26-10)5-11(6-17(18)30)13-4-3-12(22)7-14(13)16-8-24-19-20(27-16)29(2)9-25-19/h3-4,7-9,11H,5-6H2,1-2H3,(H2,23,26,28)/t11-/m0/s1
InChIKeyKAEUIDRSSDMCBH-NSHDSACASA-N
XLogP2.76
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 69449502) is (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is Cc1nc(N)nc2c1C(=O)C[C@@H](c1ccc(F)cc1-c1cnc3ncn(C)c3n1)C2.
What is the InChIKey of (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is KAEUIDRSSDMCBH-NSHDSACASA-N. The full InChI is InChI=1S/C21H18FN7O/c1-10-18-15(28-21(23)26-10)5-11(6-17(18)30)13-4-3-12(22)7-14(13)16-8-24-19-20(27-16)29(2)9-25-19/h3-4,7-9,11H,5-6H2,1-2H3,(H2,23,26,28)/t11-/m0/s1.
What are the key properties of (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 403.42 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-amino-7-[4-fluoro-2-(3-methylimidazo[4,5-b]pyrazin-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 69449502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).