2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C28H36F3N7 — CID 44540111

IUPAC2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCCCC5)CC4)cc3C)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C28H36F3N7/c1-17-14-24(18(2)13-22(17)20-7-9-21(10-8-20)38-11-5-4-6-12-38)33-27-32-16-23(28(29,30)31)26(35-27)34-25-15-19(3)36-37-25/h13-16,20-21H,4-12H2,1-3H3,(H3,32,33,34,35,36,37)
InChIKeyZUAMIFKBNHUXTK-UHFFFAOYSA-N
MW527.64 g/mol
LogP7.14
Rot. Bonds6

About 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 44540111) has the molecular formula C28H36F3N7 and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID44540111
Molecular FormulaC28H36F3N7
Molecular Weight527.64 g/mol
Exact Mass527.30
IUPAC Name2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCCCC5)CC4)cc3C)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C28H36F3N7/c1-17-14-24(18(2)13-22(17)20-7-9-21(10-8-20)38-11-5-4-6-12-38)33-27-32-16-23(28(29,30)31)26(35-27)34-25-15-19(3)36-37-25/h13-16,20-21H,4-12H2,1-3H3,(H3,32,33,34,35,36,37)
InChIKeyZUAMIFKBNHUXTK-UHFFFAOYSA-N
XLogP7.14
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 44540111) is 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCCCC5)CC4)cc3C)ncc2C(F)(F)F)n[nH]1.
What is the InChIKey of 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZUAMIFKBNHUXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N7/c1-17-14-24(18(2)13-22(17)20-7-9-21(10-8-20)38-11-5-4-6-12-38)33-27-32-16-23(28(29,30)31)26(35-27)34-25-15-19(3)36-37-25/h13-16,20-21H,4-12H2,1-3H3,(H3,32,33,34,35,36,37).
What are the key properties of 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 527.64 g/mol, XLogP of 7.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44540111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).