(4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one

C21H20F3N5O2 — CID 163928858

IUPAC(4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one
SMILESCc1cn(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)c(=O)c(N)n1
InChIInChI=1S/C21H20F3N5O2/c1-11-9-29(18(30)17(25)26-11)10-13-7-16-14(8-15(13)22)21(20(2,23)24,28-19(31)27-16)6-5-12-3-4-12/h7-9,12H,3-4,10H2,1-2H3,(H2,25,26)(H2,27,28,31)/t21-/m0/s1
InChIKeyPSRYUMVHLVJHEO-NRFANRHFSA-N
MW431.42 g/mol
LogP2.72
Rot. Bonds3

About (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one

(4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one (PubChem CID 163928858) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one
PubChem CID163928858
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name(4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one
SMILESCc1cn(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)c(=O)c(N)n1
InChIInChI=1S/C21H20F3N5O2/c1-11-9-29(18(30)17(25)26-11)10-13-7-16-14(8-15(13)22)21(20(2,23)24,28-19(31)27-16)6-5-12-3-4-12/h7-9,12H,3-4,10H2,1-2H3,(H2,25,26)(H2,27,28,31)/t21-/m0/s1
InChIKeyPSRYUMVHLVJHEO-NRFANRHFSA-N
XLogP2.72
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one (CID 163928858) is (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one is Cc1cn(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)c(=O)c(N)n1.
What is the InChIKey of (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one?
The InChIKey is PSRYUMVHLVJHEO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-11-9-29(18(30)17(25)26-11)10-13-7-16-14(8-15(13)22)21(20(2,23)24,28-19(31)27-16)6-5-12-3-4-12/h7-9,12H,3-4,10H2,1-2H3,(H2,25,26)(H2,27,28,31)/t21-/m0/s1.
What are the key properties of (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one?
(4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one has a molecular weight of 431.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[(3-amino-5-methyl-2-oxopyrazin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163928858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).