4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C26H29FN6O — CID 156645315

IUPAC4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC(c1ccc(C2CC2)cc1F)N1CCN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)C1
InChIInChI=1S/C26H29FN6O/c1-4-22(20-9-7-18(13-21(20)27)17-5-6-17)32-11-12-33(16(2)15-32)25-24-23(31(3)26(34)30-25)10-8-19(14-28)29-24/h7-10,13,16-17,22H,4-6,11-12,15H2,1-3H3
InChIKeyWVTKHRKXTLZQHS-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.88
Rot. Bonds5

About 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 156645315) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
PubChem CID156645315
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC(c1ccc(C2CC2)cc1F)N1CCN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)C1
InChIInChI=1S/C26H29FN6O/c1-4-22(20-9-7-18(13-21(20)27)17-5-6-17)32-11-12-33(16(2)15-32)25-24-23(31(3)26(34)30-25)10-8-19(14-28)29-24/h7-10,13,16-17,22H,4-6,11-12,15H2,1-3H3
InChIKeyWVTKHRKXTLZQHS-UHFFFAOYSA-N
XLogP3.88
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid
CID 156555969
4-[(2R,5S)-2,5-dimethylpiperidin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156527421
8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529407
8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 163448940
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972
4-(3-ethoxypiperidin-1-yl)-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156556200
4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 164918056
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623
methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate
CID 156538185

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 156645315) is 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CCC(c1ccc(C2CC2)cc1F)N1CCN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)C1.
What is the InChIKey of 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is WVTKHRKXTLZQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-4-22(20-9-7-18(13-21(20)27)17-5-6-17)32-11-12-33(16(2)15-32)25-24-23(31(3)26(34)30-25)10-8-19(14-28)29-24/h7-10,13,16-17,22H,4-6,11-12,15H2,1-3H3.
What are the key properties of 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 460.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 156645315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).