1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

C22H25ClFN5O3 — CID 177190982

IUPAC1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cc2nc(N)c(N3CCC(Oc4ccc(Cl)cc4F)CC3)nc2cn1
InChIInChI=1S/C22H25ClFN5O3/c1-22(2,31)19(30)16-10-15-17(11-26-16)28-21(20(25)27-15)29-7-5-13(6-8-29)32-18-4-3-12(23)9-14(18)24/h3-4,9-11,13,19,30-31H,5-8H2,1-2H3,(H2,25,27)
InChIKeyUREKEUIWXCEVMC-UHFFFAOYSA-N
MW461.93 g/mol
LogP3.25
Rot. Bonds5

About 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (PubChem CID 177190982) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
PubChem CID177190982
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Name1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cc2nc(N)c(N3CCC(Oc4ccc(Cl)cc4F)CC3)nc2cn1
InChIInChI=1S/C22H25ClFN5O3/c1-22(2,31)19(30)16-10-15-17(11-26-16)28-21(20(25)27-15)29-7-5-13(6-8-29)32-18-4-3-12(23)9-14(18)24/h3-4,9-11,13,19,30-31H,5-8H2,1-2H3,(H2,25,27)
InChIKeyUREKEUIWXCEVMC-UHFFFAOYSA-N
XLogP3.25
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 177191061
1-[2-amino-3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 177190913
3-chloro-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methylpyrido[3,4-b]pyrazine
CID 118310232
(2S)-2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
CID 170794253
2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
CID 170793956
(2S)-2-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
CID 174262643
1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
CID 177190989
2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol
CID 170794335
1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one
CID 170794204
5-(2,2-difluoroethyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
CID 151711792
2-(cyclopropylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide
CID 90038977
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-fluoropyrido[3,4-b]pyrazine
CID 90038113

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The IUPAC name of 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (CID 177190982) is 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is CC(C)(O)C(O)c1cc2nc(N)c(N3CCC(Oc4ccc(Cl)cc4F)CC3)nc2cn1.
What is the InChIKey of 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The InChIKey is UREKEUIWXCEVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c1-22(2,31)19(30)16-10-15-17(11-26-16)28-21(20(25)27-15)29-7-5-13(6-8-29)32-18-4-3-12(23)9-14(18)24/h3-4,9-11,13,19,30-31H,5-8H2,1-2H3,(H2,25,27).
What are the key properties of 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol has a molecular weight of 461.93 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 177190982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).