7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one

C28H26F2N4O2 — CID 177151978

IUPAC7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4ccnc(C5CC5)c4)C3)cn2c(=O)c1C
InChIInChI=1S/C28H26F2N4O2/c1-15-16(2)32-27-26(21-6-5-20(29)13-22(21)30)33-24(14-34(27)28(15)35)18-8-10-36-25(12-18)19-7-9-31-23(11-19)17-3-4-17/h5-7,9,11,13-14,17-18,25H,3-4,8,10,12H2,1-2H3/t18-,25+/m0/s1
InChIKeyGJDCLVUXGXVAIK-AVRWGWEMSA-N
MW488.54 g/mol
LogP5.56
Rot. Bonds4

About 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one

7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one (PubChem CID 177151978) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
PubChem CID177151978
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4ccnc(C5CC5)c4)C3)cn2c(=O)c1C
InChIInChI=1S/C28H26F2N4O2/c1-15-16(2)32-27-26(21-6-5-20(29)13-22(21)30)33-24(14-34(27)28(15)35)18-8-10-36-25(12-18)19-7-9-31-23(11-19)17-3-4-17/h5-7,9,11,13-14,17-18,25H,3-4,8,10,12H2,1-2H3/t18-,25+/m0/s1
InChIKeyGJDCLVUXGXVAIK-AVRWGWEMSA-N
XLogP5.56
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

10-(2,4-difluorophenyl)-6-methyl-12-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152122
12-[2-[2-(difluoromethyl)-4-pyridinyl]oxan-4-yl]-10-(2,4-difluorophenyl)-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152010
10-(2,4-difluorophenyl)-12-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152073
6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
CID 177151460
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830781
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830782
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830780
12-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-10-(2,4-difluorophenyl)-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152137
10-(4-chloro-2,3-difluorophenyl)-12-[2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152361
13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 177152149
5-[(2R)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138493
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045282

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one (CID 177151978) is 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one is Cc1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4ccnc(C5CC5)c4)C3)cn2c(=O)c1C.
What is the InChIKey of 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is GJDCLVUXGXVAIK-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-15-16(2)32-27-26(21-6-5-20(29)13-22(21)30)33-24(14-34(27)28(15)35)18-8-10-36-25(12-18)19-7-9-31-23(11-19)17-3-4-17/h5-7,9,11,13-14,17-18,25H,3-4,8,10,12H2,1-2H3/t18-,25+/m0/s1.
What are the key properties of 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 488.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 177151978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).