3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile

C27H22F4N6O3 — CID 177168717

IUPAC3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
SMILESCOc1cc([C@H]2C[C@H](c3nc(-c4ccc(C#N)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)C[C@@H](C)O2)ccn1
InChIInChI=1S/C27H22F4N6O3/c1-13-8-16(10-19(40-13)15-6-7-33-20(11-15)39-3)24-34-21(17-5-4-14(12-32)9-18(17)28)22-23(35-24)25(38)37(2)26(36-22)27(29,30)31/h4-7,9,11,13,16,19H,8,10H2,1-3H3/t13-,16-,19-/m1/s1
InChIKeyORWXWNDOQKCJPY-VVFCZOMOSA-N
MW554.50 g/mol
LogP4.85
Rot. Bonds4

About 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile

3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (PubChem CID 177168717) has the molecular formula C27H22F4N6O3 and a molecular weight of 554.50 g/mol. Its IUPAC name is 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
PubChem CID177168717
Molecular FormulaC27H22F4N6O3
Molecular Weight554.50 g/mol
Exact Mass554.17
IUPAC Name3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
SMILESCOc1cc([C@H]2C[C@H](c3nc(-c4ccc(C#N)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)C[C@@H](C)O2)ccn1
InChIInChI=1S/C27H22F4N6O3/c1-13-8-16(10-19(40-13)15-6-7-33-20(11-15)39-3)24-34-21(17-5-4-14(12-32)9-18(17)28)22-23(35-24)25(38)37(2)26(36-22)27(29,30)31/h4-7,9,11,13,16,19H,8,10H2,1-3H3/t13-,16-,19-/m1/s1
InChIKeyORWXWNDOQKCJPY-VVFCZOMOSA-N
XLogP4.85
TPSA115.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824919
8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168735
3-fluoro-4-[3-methyl-6-[(2S,4R,6R)-2-methyl-6-(2-oxo-1H-pyridin-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
CID 177168744
3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
CID 177168659
3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile
CID 177168624
5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile
CID 176824841
3-fluoro-4-[2-[2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-7-methyl-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzonitrile
CID 177322311
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168736
6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 170711577
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887444
6-[2,2-dimethyl-6-(2-methyl-4-pyridinyl)morpholin-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 170711647
8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612101

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (CID 177168717) is 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is COc1cc([C@H]2C[C@H](c3nc(-c4ccc(C#N)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)C[C@@H](C)O2)ccn1.
What is the InChIKey of 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The InChIKey is ORWXWNDOQKCJPY-VVFCZOMOSA-N. The full InChI is InChI=1S/C27H22F4N6O3/c1-13-8-16(10-19(40-13)15-6-7-33-20(11-15)39-3)24-34-21(17-5-4-14(12-32)9-18(17)28)22-23(35-24)25(38)37(2)26(36-22)27(29,30)31/h4-7,9,11,13,16,19H,8,10H2,1-3H3/t13-,16-,19-/m1/s1.
What are the key properties of 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 554.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 177168717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).