4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one

C25H26F3N5O2 — CID 162763051

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H](c1cccc(C(F)F)c1F)N(C)c1ncnc2c1cc(C1=C[C@H]3CNC[C@@H](C1)O3)c(=O)n2C
InChIInChI=1S/C25H26F3N5O2/c1-13(17-5-4-6-18(21(17)26)22(27)28)32(2)23-20-9-19(25(34)33(3)24(20)31-12-30-23)14-7-15-10-29-11-16(8-14)35-15/h4-7,9,12-13,15-16,22,29H,8,10-11H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyPXVGUCSERGLSIO-VNQPRFMTSA-N
MW485.51 g/mol
LogP3.75
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162763051) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID162763051
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H](c1cccc(C(F)F)c1F)N(C)c1ncnc2c1cc(C1=C[C@H]3CNC[C@@H](C1)O3)c(=O)n2C
InChIInChI=1S/C25H26F3N5O2/c1-13(17-5-4-6-18(21(17)26)22(27)28)32(2)23-20-9-19(25(34)33(3)24(20)31-12-30-23)14-7-15-10-29-11-16(8-14)35-15/h4-7,9,12-13,15-16,22,29H,8,10-11H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyPXVGUCSERGLSIO-VNQPRFMTSA-N
XLogP3.75
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 158729929
4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
CID 166129936
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyrimidin-7-one
CID 162475447
CID 156737295
CID 156737295
6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 166129959
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 162762449
4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 166129867
6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737378
6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407737
6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 165407736
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165386592
6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 177084912

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one (CID 162763051) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one is C[C@H](c1cccc(C(F)F)c1F)N(C)c1ncnc2c1cc(C1=C[C@H]3CNC[C@@H](C1)O3)c(=O)n2C.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PXVGUCSERGLSIO-VNQPRFMTSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-13(17-5-4-6-18(21(17)26)22(27)28)32(2)23-20-9-19(25(34)33(3)24(20)31-12-30-23)14-7-15-10-29-11-16(8-14)35-15/h4-7,9,12-13,15-16,22,29H,8,10-11H2,1-3H3/t13-,15+,16-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 485.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162763051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).