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

C25H24F3N5O2 — CID 165386592

IUPAC4-[[(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
SMILESC#C[C@@H](Nc1ncnc2c1cc(C1(O)CC3CCC(C1)N3)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H24F3N5O2/c1-3-19(15-5-4-6-16(20(15)26)21(27)28)32-22-17-9-18(24(34)33(2)23(17)30-12-29-22)25(35)10-13-7-8-14(11-25)31-13/h1,4-6,9,12-14,19,21,31,35H,7-8,10-11H2,2H3,(H,29,30,32)/t13?,14?,19-,25?/m1/s1
InChIKeyTYKMQJAXMNVYTK-CMURSPNJSA-N
MW483.49 g/mol
LogP3.29
Rot. Bonds5

About 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

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 (PubChem CID 165386592) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID165386592
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name4-[[(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
SMILESC#C[C@@H](Nc1ncnc2c1cc(C1(O)CC3CCC(C1)N3)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H24F3N5O2/c1-3-19(15-5-4-6-16(20(15)26)21(27)28)32-22-17-9-18(24(34)33(2)23(17)30-12-29-22)25(35)10-13-7-8-14(11-25)31-13/h1,4-6,9,12-14,19,21,31,35H,7-8,10-11H2,2H3,(H,29,30,32)/t13?,14?,19-,25?/m1/s1
InChIKeyTYKMQJAXMNVYTK-CMURSPNJSA-N
XLogP3.29
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one
CID 165386602
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-hydroxy-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 160617723
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
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-[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
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827309
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407608
cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile
CID 156737324
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 165386640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@@H](Nc1ncnc2c1cc(C1(O)CC3CCC(C1)N3)c(=O)n2C)c1cccc(C(F)F)c1F.
What is the InChIKey of 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?
The InChIKey is TYKMQJAXMNVYTK-CMURSPNJSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-3-19(15-5-4-6-16(20(15)26)21(27)28)32-22-17-9-18(24(34)33(2)23(17)30-12-29-22)25(35)10-13-7-8-14(11-25)31-13/h1,4-6,9,12-14,19,21,31,35H,7-8,10-11H2,2H3,(H,29,30,32)/t13?,14?,19-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165386592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).