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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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