4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C24H27F3N8O — CID 156645340

IUPAC4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(C(C)c2cnc(C(F)(F)F)nc2)[C@H](CC)CN1c1nc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C24H27F3N8O/c1-5-17-13-35(21-20-19(33(4)23(36)32-21)8-7-16(9-28)31-20)18(6-2)12-34(17)14(3)15-10-29-22(30-11-15)24(25,26)27/h7-8,10-11,14,17-18H,5-6,12-13H2,1-4H3/t14?,17-,18?/m1/s1
InChIKeyKXRGQKFYPXJOQW-ZCDVPAHGSA-N
MW500.53 g/mol
LogP3.45
Rot. Bonds5

About 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 156645340) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
PubChem CID156645340
Molecular FormulaC24H27F3N8O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC Name4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(C(C)c2cnc(C(F)(F)F)nc2)[C@H](CC)CN1c1nc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C24H27F3N8O/c1-5-17-13-35(21-20-19(33(4)23(36)32-21)8-7-16(9-28)31-20)18(6-2)12-34(17)14(3)15-10-29-22(30-11-15)24(25,26)27/h7-8,10-11,14,17-18H,5-6,12-13H2,1-4H3/t14?,17-,18?/m1/s1
InChIKeyKXRGQKFYPXJOQW-ZCDVPAHGSA-N
XLogP3.45
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile with MolForge

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Related Compounds

4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972
ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 156555546
2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
CID 178185283
4-[(2S,5R)-4-[2-(2-cyanoethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156555700
4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 168744465
4-[(5R)-4-[1-(4-cyclopropylphenyl)propyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645329
ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645206
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529623
4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 168744495
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819439
ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 164918065
4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 167424441

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 156645340) is 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CCC1CN(C(C)c2cnc(C(F)(F)F)nc2)[C@H](CC)CN1c1nc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is KXRGQKFYPXJOQW-ZCDVPAHGSA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-5-17-13-35(21-20-19(33(4)23(36)32-21)8-7-16(9-28)31-20)18(6-2)12-34(17)14(3)15-10-29-22(30-11-15)24(25,26)27/h7-8,10-11,14,17-18H,5-6,12-13H2,1-4H3/t14?,17-,18?/m1/s1.
What are the key properties of 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 156645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).