6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine

C29H33F2N5O2 — CID 177311998

IUPAC6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
SMILESFc1ccc(OC2CCN(c3nc4c(nc3N[C@@H]3CCOC3)CN(Cc3ccccc3)CC4)CC2)c(F)c1
InChIInChI=1S/C29H33F2N5O2/c30-21-6-7-27(24(31)16-21)38-23-8-13-36(14-9-23)29-28(32-22-11-15-37-19-22)33-26-18-35(12-10-25(26)34-29)17-20-4-2-1-3-5-20/h1-7,16,22-23H,8-15,17-19H2,(H,32,33)/t22-/m1/s1
InChIKeyTYWXSHNVXALHEY-JOCHJYFZSA-N
MW521.61 g/mol
LogP4.56
Rot. Bonds7

About 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine

6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine (PubChem CID 177311998) has the molecular formula C29H33F2N5O2 and a molecular weight of 521.61 g/mol. Its IUPAC name is 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound Name6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
PubChem CID177311998
Molecular FormulaC29H33F2N5O2
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
SMILESFc1ccc(OC2CCN(c3nc4c(nc3N[C@@H]3CCOC3)CN(Cc3ccccc3)CC4)CC2)c(F)c1
InChIInChI=1S/C29H33F2N5O2/c30-21-6-7-27(24(31)16-21)38-23-8-13-36(14-9-23)29-28(32-22-11-15-37-19-22)33-26-18-35(12-10-25(26)34-29)17-20-4-2-1-3-5-20/h1-7,16,22-23H,8-15,17-19H2,(H,32,33)/t22-/m1/s1
InChIKeyTYWXSHNVXALHEY-JOCHJYFZSA-N
XLogP4.56
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
The IUPAC name of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine (CID 177311998) is 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine.
What is the SMILES notation for 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
The canonical SMILES for 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine is Fc1ccc(OC2CCN(c3nc4c(nc3N[C@@H]3CCOC3)CN(Cc3ccccc3)CC4)CC2)c(F)c1.
What is the InChIKey of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
The InChIKey is TYWXSHNVXALHEY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33F2N5O2/c30-21-6-7-27(24(31)16-21)38-23-8-13-36(14-9-23)29-28(32-22-11-15-37-19-22)33-26-18-35(12-10-25(26)34-29)17-20-4-2-1-3-5-20/h1-7,16,22-23H,8-15,17-19H2,(H,32,33)/t22-/m1/s1.
What are the key properties of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine has a molecular weight of 521.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 177311998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).