5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine

C29H33F6N13 — CID 159087120

IUPAC5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(C2CCN(c3ccc(C(F)(F)F)nc3)CC2)c(N)n1.Nc1ncc(C2CCN(c3cnc(C(F)(F)F)nc3)CC2)c(N)n1
InChIInChI=1S/C15H17F3N6.C14H16F3N7/c16-15(17,18)12-2-1-10(7-21-12)24-5-3-9(4-6-24)11-8-22-14(20)23-13(11)19;15-14(16,17)12-20-5-9(6-21-12)24-3-1-8(2-4-24)10-7-22-13(19)23-11(10)18/h1-2,7-9H,3-6H2,(H4,19,20,22,23);5-8H,1-4H2,(H4,18,19,22,23)
InChIKeyKBOSELDFEGAJOG-UHFFFAOYSA-N
MW677.66 g/mol
LogP4.27
Rot. Bonds4

About 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine

5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 159087120) has the molecular formula C29H33F6N13 and a molecular weight of 677.66 g/mol. Its IUPAC name is 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID159087120
Molecular FormulaC29H33F6N13
Molecular Weight677.66 g/mol
Exact Mass677.29
IUPAC Name5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(C2CCN(c3ccc(C(F)(F)F)nc3)CC2)c(N)n1.Nc1ncc(C2CCN(c3cnc(C(F)(F)F)nc3)CC2)c(N)n1
InChIInChI=1S/C15H17F3N6.C14H16F3N7/c16-15(17,18)12-2-1-10(7-21-12)24-5-3-9(4-6-24)11-8-22-14(20)23-13(11)19;15-14(16,17)12-20-5-9(6-21-12)24-3-1-8(2-4-24)10-7-22-13(19)23-11(10)18/h1-2,7-9H,3-6H2,(H4,19,20,22,23);5-8H,1-4H2,(H4,18,19,22,23)
InChIKeyKBOSELDFEGAJOG-UHFFFAOYSA-N
XLogP4.27
TPSA200.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 159087120) is 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine is Nc1ncc(C2CCN(c3ccc(C(F)(F)F)nc3)CC2)c(N)n1.Nc1ncc(C2CCN(c3cnc(C(F)(F)F)nc3)CC2)c(N)n1.
What is the InChIKey of 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is KBOSELDFEGAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6.C14H16F3N7/c16-15(17,18)12-2-1-10(7-21-12)24-5-3-9(4-6-24)11-8-22-14(20)23-13(11)19;15-14(16,17)12-20-5-9(6-21-12)24-3-1-8(2-4-24)10-7-22-13(19)23-11(10)18/h1-2,7-9H,3-6H2,(H4,19,20,22,23);5-8H,1-4H2,(H4,18,19,22,23).
What are the key properties of 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 677.66 g/mol, XLogP of 4.27, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrimidine-2,4-diamine;5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159087120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).