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

C27H31F6N7O2 — CID 15982189

IUPAC7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(N4CCN(C5CCCCC5)CC4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30F3N7.C2HF3O2/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;3-2(4,5)1(6)7/h5,8-11,16H,2-4,6-7,12-15H2,1H3,(H3,29,30,31,32,33);(H,6,7)
InChIKeyCZIAIZIFEOBFSZ-UHFFFAOYSA-N
MW599.58 g/mol
LogP5.42
Rot. Bonds4

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

7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 15982189) has the molecular formula C27H31F6N7O2 and a molecular weight of 599.58 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID15982189
Molecular FormulaC27H31F6N7O2
Molecular Weight599.58 g/mol
Exact Mass599.24
IUPAC Name7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(N4CCN(C5CCCCC5)CC4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30F3N7.C2HF3O2/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;3-2(4,5)1(6)7/h5,8-11,16H,2-4,6-7,12-15H2,1H3,(H3,29,30,31,32,33);(H,6,7)
InChIKeyCZIAIZIFEOBFSZ-UHFFFAOYSA-N
XLogP5.42
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 15982189) is 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(N4CCN(C5CCCCC5)CC4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is CZIAIZIFEOBFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7.C2HF3O2/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;3-2(4,5)1(6)7/h5,8-11,16H,2-4,6-7,12-15H2,1H3,(H3,29,30,31,32,33);(H,6,7).
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;2,2,2-trifluoroacetic acid?
7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 599.58 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15982189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).