6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C32H34F3N7O3 — CID 70934376

IUPAC6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCCNC6)cc5)nc4n(CC(F)(F)F)c3=O)cn2)CC1
InChIInChI=1S/C32H34F3N7O3/c1-20(43)41-13-10-21(11-14-41)28-9-4-22(16-37-28)27-15-23-17-38-31(40-29(23)42(30(27)44)19-32(33,34)35)39-24-5-7-25(8-6-24)45-26-3-2-12-36-18-26/h4-9,15-17,21,26,36H,2-3,10-14,18-19H2,1H3,(H,38,39,40)
InChIKeySBOJAEBSJNMDQC-UHFFFAOYSA-N
MW621.66 g/mol
LogP5.02
Rot. Bonds7

About 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934376) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934376
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC Name6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCCNC6)cc5)nc4n(CC(F)(F)F)c3=O)cn2)CC1
InChIInChI=1S/C32H34F3N7O3/c1-20(43)41-13-10-21(11-14-41)28-9-4-22(16-37-28)27-15-23-17-38-31(40-29(23)42(30(27)44)19-32(33,34)35)39-24-5-7-25(8-6-24)45-26-3-2-12-36-18-26/h4-9,15-17,21,26,36H,2-3,10-14,18-19H2,1H3,(H,38,39,40)
InChIKeySBOJAEBSJNMDQC-UHFFFAOYSA-N
XLogP5.02
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
2-[4-[2-Amino-6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]oxyacetamide
CID 25032306
Mnk/pim-IN-1
CID 150237192
N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348186
N-[3-[[3-[6-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348187
Cyclopentyl(4-(2-methyl-4-(6-morpholinopyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidin-1-yl)methanone
CID 11752667
2-[4-[2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]oxyacetamide
CID 25032388
N-(cyanomethyl)-4-(2-(4-(3-(diethylamino)propoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 25063025
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
Morpholino(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)phenyl)methanone
CID 44194685

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934376) is 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCCNC6)cc5)nc4n(CC(F)(F)F)c3=O)cn2)CC1.
What is the InChIKey of 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SBOJAEBSJNMDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-20(43)41-13-10-21(11-14-41)28-9-4-22(16-37-28)27-15-23-17-38-31(40-29(23)42(30(27)44)19-32(33,34)35)39-24-5-7-25(8-6-24)45-26-3-2-12-36-18-26/h4-9,15-17,21,26,36H,2-3,10-14,18-19H2,1H3,(H,38,39,40).
What are the key properties of 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 621.66 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).