7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one

C23H22ClF2N5O3 — CID 178098057

IUPAC7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one
SMILESC=C1CN(C(=O)c2cnc(N[C@@H](C)c3cc4c(=O)[nH]c(C)nc4c(F)c3Cl)c(F)c2)C[C@H](C)O1
InChIInChI=1S/C23H22ClF2N5O3/c1-10-8-31(9-11(2)34-10)23(33)14-5-17(25)21(27-7-14)28-12(3)15-6-16-20(19(26)18(15)24)29-13(4)30-22(16)32/h5-7,11-12H,1,8-9H2,2-4H3,(H,27,28)(H,29,30,32)/t11-,12-/m0/s1
InChIKeyJJPIHRVQWKTPKW-RYUDHWBXSA-N
MW489.91 g/mol
LogP4.11
Rot. Bonds4

About 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one

7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 178098057) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one
PubChem CID178098057
Molecular FormulaC23H22ClF2N5O3
Molecular Weight489.91 g/mol
Exact Mass489.14
IUPAC Name7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one
SMILESC=C1CN(C(=O)c2cnc(N[C@@H](C)c3cc4c(=O)[nH]c(C)nc4c(F)c3Cl)c(F)c2)C[C@H](C)O1
InChIInChI=1S/C23H22ClF2N5O3/c1-10-8-31(9-11(2)34-10)23(33)14-5-17(25)21(27-7-14)28-12(3)15-6-16-20(19(26)18(15)24)29-13(4)30-22(16)32/h5-7,11-12H,1,8-9H2,2-4H3,(H,27,28)(H,29,30,32)/t11-,12-/m0/s1
InChIKeyJJPIHRVQWKTPKW-RYUDHWBXSA-N
XLogP4.11
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one with MolForge

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Related Compounds

6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]oxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178097806
6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098067
6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097126
8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097597
5-(2,6-dimethylmorpholine-4-carbonyl)-2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyridine-3-carbonitrile
CID 178097209
6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098117
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097079
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
7-chloro-6-[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)pyrimidin-2-yl]amino]ethyl]-2,5-dimethyl-3H-quinazolin-4-one
CID 178098003
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298
6-[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)pyrazin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097601
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097562

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one (CID 178098057) is 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one is C=C1CN(C(=O)c2cnc(N[C@@H](C)c3cc4c(=O)[nH]c(C)nc4c(F)c3Cl)c(F)c2)C[C@H](C)O1.
What is the InChIKey of 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is JJPIHRVQWKTPKW-RYUDHWBXSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c1-10-8-31(9-11(2)34-10)23(33)14-5-17(25)21(27-7-14)28-12(3)15-6-16-20(19(26)18(15)24)29-13(4)30-22(16)32/h5-7,11-12H,1,8-9H2,2-4H3,(H,27,28)(H,29,30,32)/t11-,12-/m0/s1.
What are the key properties of 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one?
7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 489.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 178098057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).