8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one

C25H21ClF3N5O2 — CID 172612141

IUPAC8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc([C@@H]2CN(c3cc4c(=O)n(C)c(C(F)F)nc4c(-c4ccc(Cl)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C25H21ClF3N5O2/c1-13-9-14(5-6-30-13)19-12-34(7-8-36-19)20-11-17-22(32-24(23(28)29)33(2)25(17)35)21(31-20)16-4-3-15(26)10-18(16)27/h3-6,9-11,19,23H,7-8,12H2,1-2H3/t19-/m0/s1
InChIKeyQCORCZNWCAMKCD-IBGZPJMESA-N
MW515.92 g/mol
LogP5.01
Rot. Bonds4

About 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 172612141) has the molecular formula C25H21ClF3N5O2 and a molecular weight of 515.92 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID172612141
Molecular FormulaC25H21ClF3N5O2
Molecular Weight515.92 g/mol
Exact Mass515.13
IUPAC Name8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc([C@@H]2CN(c3cc4c(=O)n(C)c(C(F)F)nc4c(-c4ccc(Cl)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C25H21ClF3N5O2/c1-13-9-14(5-6-30-13)19-12-34(7-8-36-19)20-11-17-22(32-24(23(28)29)33(2)25(17)35)21(31-20)16-4-3-15(26)10-18(16)27/h3-6,9-11,19,23H,7-8,12H2,1-2H3/t19-/m0/s1
InChIKeyQCORCZNWCAMKCD-IBGZPJMESA-N
XLogP5.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

Methyl 4-(2-{5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)pyridine-2-carboxylate
CID 470759
US10562882, Example 29
CID 118111746
US10562882, Example 33
CID 118111807
8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612118
8-(4-Chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridyl)morpholino]pyrimido[5,4-d]pyrimidin-4-one
CID 172612143
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridyl)morpholino]pyrimido[5,4-d]pyrimidin-4-one
CID 172612174
2-[2-(4-chlorophenyl)morpholin-4-yl]-N,N-dimethylnicotinamide
CID 56869037
4-(4-chlorophenyl)-2-morpholin-4-yl-N-(6-propan-2-yl-3-pyridinyl)pyridine-3-carboxamide
CID 155546153
[6-[5-Amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 21111054
[6-[5-Amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 21111334
4-chloro-N-(4-fluorophenyl)-N-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]methyl]benzamide
CID 44177858
5-Chloro-6-(4-[2-(3-chloro-4-fluoro-phenyl)-6-morpholin-4-yl-pyridin-4-yl]-piperazin-1-yl}-nicotinic acid ethyl ester
CID 59168236

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one (CID 172612141) is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one is Cc1cc([C@@H]2CN(c3cc4c(=O)n(C)c(C(F)F)nc4c(-c4ccc(Cl)cc4F)n3)CCO2)ccn1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QCORCZNWCAMKCD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21ClF3N5O2/c1-13-9-14(5-6-30-13)19-12-34(7-8-36-19)20-11-17-22(32-24(23(28)29)33(2)25(17)35)21(31-20)16-4-3-15(26)10-18(16)27/h3-6,9-11,19,23H,7-8,12H2,1-2H3/t19-/m0/s1.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 515.92 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).