3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine

C25H36FN5O — CID 163778897

IUPAC3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
SMILESCc1ccc(OC2CCN(c3nc4c(nc3NCC(C)F)CC(C)N(C)C4)CC2)c(C)c1
InChIInChI=1S/C25H36FN5O/c1-16-6-7-23(17(2)12-16)32-20-8-10-31(11-9-20)25-24(27-14-18(3)26)28-21-13-19(4)30(5)15-22(21)29-25/h6-7,12,18-20H,8-11,13-15H2,1-5H3,(H,27,28)
InChIKeyMMWPSOUHFQDWEE-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.29
Rot. Bonds6

About 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine

3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine (PubChem CID 163778897) has the molecular formula C25H36FN5O and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
PubChem CID163778897
Molecular FormulaC25H36FN5O
Molecular Weight441.60 g/mol
Exact Mass441.29
IUPAC Name3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
SMILESCc1ccc(OC2CCN(c3nc4c(nc3NCC(C)F)CC(C)N(C)C4)CC2)c(C)c1
InChIInChI=1S/C25H36FN5O/c1-16-6-7-23(17(2)12-16)32-20-8-10-31(11-9-20)25-24(27-14-18(3)26)28-21-13-19(4)30(5)15-22(21)29-25/h6-7,12,18-20H,8-11,13-15H2,1-5H3,(H,27,28)
InChIKeyMMWPSOUHFQDWEE-UHFFFAOYSA-N
XLogP4.29
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?
The IUPAC name of 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine (CID 163778897) is 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine.
What is the SMILES notation for 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?
The canonical SMILES for 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine is Cc1ccc(OC2CCN(c3nc4c(nc3NCC(C)F)CC(C)N(C)C4)CC2)c(C)c1.
What is the InChIKey of 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?
The InChIKey is MMWPSOUHFQDWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O/c1-16-6-7-23(17(2)12-16)32-20-8-10-31(11-9-20)25-24(27-14-18(3)26)28-21-13-19(4)30(5)15-22(21)29-25/h6-7,12,18-20H,8-11,13-15H2,1-5H3,(H,27,28).
What are the key properties of 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?
3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine has a molecular weight of 441.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethylphenoxy)piperidin-1-yl]-N-(2-fluoropropyl)-6,7-dimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine is sourced from PubChem (CID 163778897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).