4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine

C21H29F2N5O — CID 155112992

IUPAC4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCNC2CCCCC2)c2cccc(OC(F)F)c2)c(N)c(N)n1
InChIInChI=1S/C21H29F2N5O/c22-21(23)29-15-8-4-5-13(11-15)16(9-10-27-14-6-2-1-3-7-14)17-12-18(24)28-20(26)19(17)25/h4-5,8,11-12,14,16,21,27H,1-3,6-7,9-10,25H2,(H4,24,26,28)
InChIKeyLSPBTSIBCILNDK-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.87
Rot. Bonds8

About 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine

4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine (PubChem CID 155112992) has the molecular formula C21H29F2N5O and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine
PubChem CID155112992
Molecular FormulaC21H29F2N5O
Molecular Weight405.49 g/mol
Exact Mass405.23
IUPAC Name4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCNC2CCCCC2)c2cccc(OC(F)F)c2)c(N)c(N)n1
InChIInChI=1S/C21H29F2N5O/c22-21(23)29-15-8-4-5-13(11-15)16(9-10-27-14-6-2-1-3-7-14)17-12-18(24)28-20(26)19(17)25/h4-5,8,11-12,14,16,21,27H,1-3,6-7,9-10,25H2,(H4,24,26,28)
InChIKeyLSPBTSIBCILNDK-UHFFFAOYSA-N
XLogP3.87
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine?
The IUPAC name of 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine (CID 155112992) is 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine is Nc1cc(C(CCNC2CCCCC2)c2cccc(OC(F)F)c2)c(N)c(N)n1.
What is the InChIKey of 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine?
The InChIKey is LSPBTSIBCILNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O/c22-21(23)29-15-8-4-5-13(11-15)16(9-10-27-14-6-2-1-3-7-14)17-12-18(24)28-20(26)19(17)25/h4-5,8,11-12,14,16,21,27H,1-3,6-7,9-10,25H2,(H4,24,26,28).
What are the key properties of 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine?
4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine has a molecular weight of 405.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylamino)-1-[3-(difluoromethoxy)phenyl]propyl]pyridine-2,3,6-triamine is sourced from PubChem (CID 155112992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).