(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one

C16H18ClFN4O — CID 178126825

IUPAC(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
SMILESC[C@@H](Nc1ncnc2cc(Cl)ccc12)C(=O)N1CCC(C)(F)C1
InChIInChI=1S/C16H18ClFN4O/c1-10(15(23)22-6-5-16(2,18)8-22)21-14-12-4-3-11(17)7-13(12)19-9-20-14/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,20,21)/t10-,16?/m1/s1
InChIKeyANEITFNFZGCULU-HQNRFAHOSA-N
MW336.80 g/mol
LogP3.04
Rot. Bonds3

About (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one

(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 178126825) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID178126825
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
SMILESC[C@@H](Nc1ncnc2cc(Cl)ccc12)C(=O)N1CCC(C)(F)C1
InChIInChI=1S/C16H18ClFN4O/c1-10(15(23)22-6-5-16(2,18)8-22)21-14-12-4-3-11(17)7-13(12)19-9-20-14/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,20,21)/t10-,16?/m1/s1
InChIKeyANEITFNFZGCULU-HQNRFAHOSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one with MolForge

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Related Compounds

(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
CID 178127368
1-[3-[[(7-chloroquinazolin-4-yl)amino]methyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 167983059
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178127044
2-[(7-chloroquinazolin-4-yl)amino]-N,N-dimethylpropanamide
CID 42961075
(2R)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]-1-[3-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178127180
1-piperidin-1-yl-2-(quinazolin-4-ylamino)propan-1-one
CID 110436995
1-(azetidin-1-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone;difluoromethane
CID 178127443
(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126860
1-(2-azaspiro[3.3]heptan-2-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone
CID 178127178
(2R)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2,4-dichloroanilino)propan-1-one
CID 99815039
2-[(7-chloroquinazolin-4-yl)amino]butan-1-ol
CID 86910047
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one (CID 178126825) is (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one is C[C@@H](Nc1ncnc2cc(Cl)ccc12)C(=O)N1CCC(C)(F)C1.
What is the InChIKey of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is ANEITFNFZGCULU-HQNRFAHOSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-10(15(23)22-6-5-16(2,18)8-22)21-14-12-4-3-11(17)7-13(12)19-9-20-14/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,20,21)/t10-,16?/m1/s1.
What are the key properties of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one?
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 336.80 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 178126825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).