5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C25H35F3N8O — CID 67954495

IUPAC5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCC(C)c1cn(CCN2CCCC2)c(C2CCN(c3ncnc4c3CN(CC(F)(F)F)C(=O)N4)CC2)n1
InChIInChI=1S/C25H35F3N8O/c1-17(2)20-14-35(12-11-33-7-3-4-8-33)22(31-20)18-5-9-34(10-6-18)23-19-13-36(15-25(26,27)28)24(37)32-21(19)29-16-30-23/h14,16-18H,3-13,15H2,1-2H3,(H,29,30,32,37)
InChIKeyCTYYBTSYWLNBMV-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.19
Rot. Bonds7

About 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 67954495) has the molecular formula C25H35F3N8O and a molecular weight of 520.60 g/mol. Its IUPAC name is 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
PubChem CID67954495
Molecular FormulaC25H35F3N8O
Molecular Weight520.60 g/mol
Exact Mass520.29
IUPAC Name5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCC(C)c1cn(CCN2CCCC2)c(C2CCN(c3ncnc4c3CN(CC(F)(F)F)C(=O)N4)CC2)n1
InChIInChI=1S/C25H35F3N8O/c1-17(2)20-14-35(12-11-33-7-3-4-8-33)22(31-20)18-5-9-34(10-6-18)23-19-13-36(15-25(26,27)28)24(37)32-21(19)29-16-30-23/h14,16-18H,3-13,15H2,1-2H3,(H,29,30,32,37)
InChIKeyCTYYBTSYWLNBMV-UHFFFAOYSA-N
XLogP4.19
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Akt-IN-2
CID 51346966
(R)-5-Methyl-4-(4-(1-(2-(pyrrolidin-1-yl)ethyl)-4-(trifluoromethyl)-1H-imidazol-2-yl)piperidin-1-yl)-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
CID 67113434
(S)-3-(2-(((S)-1-(1-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl)ethyl)amino)pyrimidin-4-yl)-4-isopropyl-1-methylimidazolidine-2-one
CID 130469712
(R)-4-(4-(1-(2-(azetidin-1-yl)ethyl)-4-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl)piperidin-1-yl)-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
CID 52913955
5-methyl-4-(4-(1-(2-(pyrrolidin-1-yl)ethyl)-4-(trifluoromethyl)-1H-imidazol-2-yl)piperidin-1-yl)-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
CID 67112014
5-methyl-4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidin-1-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 67112031
5-(4-(4-Ethyl-1-(2-hydroxyethyl)-1H-imidazol-2-yl)piperidin-1-yl)-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
CID 67112048
(5R)-4-[4-[1-[2-(tert-butylamino)ethyl]-4-ethylimidazol-2-yl]piperidin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 67112095
4-[4-[1-[2-(tert-butylamino)ethyl]-4-ethylimidazol-2-yl]piperidin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 67112097
5-[4-[4-Ethyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 67954322
(5R)-4-[4-[1-[2-(tert-butylamino)ethyl]-4-cyclopentylimidazol-2-yl]piperidin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 67954364
4-[4-[1-[2-(tert-butylamino)ethyl]-4-cyclopentylimidazol-2-yl]piperidin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 67954365

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 67954495) is 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is CC(C)c1cn(CCN2CCCC2)c(C2CCN(c3ncnc4c3CN(CC(F)(F)F)C(=O)N4)CC2)n1.
What is the InChIKey of 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is CTYYBTSYWLNBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N8O/c1-17(2)20-14-35(12-11-33-7-3-4-8-33)22(31-20)18-5-9-34(10-6-18)23-19-13-36(15-25(26,27)28)24(37)32-21(19)29-16-30-23/h14,16-18H,3-13,15H2,1-2H3,(H,29,30,32,37).
What are the key properties of 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 520.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 67954495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).