6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one

C24H25F3N6O3 — CID 177138539

IUPAC6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(C34CC(C(F)(F)F)(C3)C4)nc(C3CCOC(c4ccc(=O)n(N)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C24H25F3N6O3/c1-12-29-17-18(21(35)32(12)2)30-20(31-19(17)22-9-23(10-22,11-22)24(25,26)27)13-5-6-36-15(7-13)14-3-4-16(34)33(28)8-14/h3-4,8,13,15H,5-7,9-11,28H2,1-2H3
InChIKeyMJKRROBIIXZCGA-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.53
Rot. Bonds3

About 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one

6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 177138539) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID177138539
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(C34CC(C(F)(F)F)(C3)C4)nc(C3CCOC(c4ccc(=O)n(N)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C24H25F3N6O3/c1-12-29-17-18(21(35)32(12)2)30-20(31-19(17)22-9-23(10-22,11-22)24(25,26)27)13-5-6-36-15(7-13)14-3-4-16(34)33(28)8-14/h3-4,8,13,15H,5-7,9-11,28H2,1-2H3
InChIKeyMJKRROBIIXZCGA-UHFFFAOYSA-N
XLogP2.53
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one
CID 177138284
5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one
CID 177138262
1-cyclobutyl-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
CID 177138228
1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
CID 177138395
2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one
CID 172612157
2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
CID 157044785
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-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887397
5-[4-(4-cuban-1-yl-6,7-dimethylpteridin-2-yl)oxan-2-yl]-1-(dimethylamino)pyridin-2-one
CID 177138559
2-[(2R,4R)-2-(6-methoxy-2-pyridinyl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
CID 166122290
7-methyl-2-[2-(3-methyl-2-oxo-1,3-thiazol-5-yl)oxan-4-yl]-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 177137205
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 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one (CID 177138539) is 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(C34CC(C(F)(F)F)(C3)C4)nc(C3CCOC(c4ccc(=O)n(N)c4)C3)nc2c(=O)n1C.
What is the InChIKey of 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is MJKRROBIIXZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-12-29-17-18(21(35)32(12)2)30-20(31-19(17)22-9-23(10-22,11-22)24(25,26)27)13-5-6-36-15(7-13)14-3-4-16(34)33(28)8-14/h3-4,8,13,15H,5-7,9-11,28H2,1-2H3.
What are the key properties of 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one?
6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 502.50 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-amino-6-oxo-3-pyridinyl)oxan-4-yl]-2,3-dimethyl-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 177138539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).