4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C22H24F2N4O — CID 163789083

IUPAC4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC/C=C/c1nc(NC(CC)CC)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C22H24F2N4O/c1-4-7-11-18-15-12-13-19(29)28(20-16(23)9-8-10-17(20)24)21(15)27-22(26-18)25-14(5-2)6-3/h7-14H,4-6H2,1-3H3,(H,25,26,27)/b11-7+
InChIKeyMVCUQTSFJJCIDJ-YRNVUSSQSA-N
MW398.46 g/mol
LogP5.08
Rot. Bonds7

About 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 163789083) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID163789083
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC/C=C/c1nc(NC(CC)CC)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C22H24F2N4O/c1-4-7-11-18-15-12-13-19(29)28(20-16(23)9-8-10-17(20)24)21(15)27-22(26-18)25-14(5-2)6-3/h7-14H,4-6H2,1-3H3,(H,25,26,27)/b11-7+
InChIKeyMVCUQTSFJJCIDJ-YRNVUSSQSA-N
XLogP5.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dilmapimod
CID 10297982
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 45
CID 5330231
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 46
CID 5330232
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118630968
2-amino-4-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 129262531
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 44
CID 5330230

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 163789083) is 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is CC/C=C/c1nc(NC(CC)CC)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MVCUQTSFJJCIDJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-4-7-11-18-15-12-13-19(29)28(20-16(23)9-8-10-17(20)24)21(15)27-22(26-18)25-14(5-2)6-3/h7-14H,4-6H2,1-3H3,(H,25,26,27)/b11-7+.
What are the key properties of 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 398.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-1-enyl]-8-(2,6-difluorophenyl)-2-(pentan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 163789083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).