7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine

C25H30F3N7 — CID 15982190

IUPAC7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(N4CCN(C5CCCCC5)CC4)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C25H30F3N7/c1-30-22-17-10-11-19(31-23(17)33-24(29)32-22)21-18(25(26,27)28)8-5-9-20(21)35-14-12-34(13-15-35)16-6-3-2-4-7-16/h5,8-11,16H,2-4,6-7,12-15H2,1H3,(H3,29,30,31,32,33)
InChIKeyBVAGQFYLKOJVBQ-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.79
Rot. Bonds4

About 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine

7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 15982190) has the molecular formula C25H30F3N7 and a molecular weight of 485.56 g/mol. Its IUPAC name is 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID15982190
Molecular FormulaC25H30F3N7
Molecular Weight485.56 g/mol
Exact Mass485.25
IUPAC Name7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(N4CCN(C5CCCCC5)CC4)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C25H30F3N7/c1-30-22-17-10-11-19(31-23(17)33-24(29)32-22)21-18(25(26,27)28)8-5-9-20(21)35-14-12-34(13-15-35)16-6-3-2-4-7-16/h5,8-11,16H,2-4,6-7,12-15H2,1H3,(H3,29,30,31,32,33)
InChIKeyBVAGQFYLKOJVBQ-UHFFFAOYSA-N
XLogP4.79
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine (CID 15982190) is 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N)nc2nc(-c3c(N4CCN(C5CCCCC5)CC4)cccc3C(F)(F)F)ccc12.
What is the InChIKey of 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is BVAGQFYLKOJVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7/c1-30-22-17-10-11-19(31-23(17)33-24(29)32-22)21-18(25(26,27)28)8-5-9-20(21)35-14-12-34(13-15-35)16-6-3-2-4-7-16/h5,8-11,16H,2-4,6-7,12-15H2,1H3,(H3,29,30,31,32,33).
What are the key properties of 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 485.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 15982190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).