4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C25H32F3N7 — CID 69483085

IUPAC4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN1CCN(CCC(c2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)N2CCN(C)CC2)CC1
InChIInChI=1S/C25H32F3N7/c1-32-8-12-34(13-9-32)7-6-23(35-14-10-33(2)11-15-35)22-17-21(30-24(18-29)31-22)19-4-3-5-20(16-19)25(26,27)28/h3-5,16-17,23H,6-15H2,1-2H3
InChIKeyQBOGQTQVWCPHIO-UHFFFAOYSA-N
MW487.57 g/mol
LogP2.96
Rot. Bonds6

About 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 69483085) has the molecular formula C25H32F3N7 and a molecular weight of 487.57 g/mol. Its IUPAC name is 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID69483085
Molecular FormulaC25H32F3N7
Molecular Weight487.57 g/mol
Exact Mass487.27
IUPAC Name4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN1CCN(CCC(c2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)N2CCN(C)CC2)CC1
InChIInChI=1S/C25H32F3N7/c1-32-8-12-34(13-9-32)7-6-23(35-14-10-33(2)11-15-35)22-17-21(30-24(18-29)31-22)19-4-3-5-20(16-19)25(26,27)28/h3-5,16-17,23H,6-15H2,1-2H3
InChIKeyQBOGQTQVWCPHIO-UHFFFAOYSA-N
XLogP2.96
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 69483085) is 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is CN1CCN(CCC(c2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)N2CCN(C)CC2)CC1.
What is the InChIKey of 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is QBOGQTQVWCPHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7/c1-32-8-12-34(13-9-32)7-6-23(35-14-10-33(2)11-15-35)22-17-21(30-24(18-29)31-22)19-4-3-5-20(16-19)25(26,27)28/h3-5,16-17,23H,6-15H2,1-2H3.
What are the key properties of 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 487.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69483085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).