1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol

C25H31F2N5O2 — CID 177190989

IUPAC1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)Nc1nc2cnc(CC(C)(C)O)cc2nc1N1CCC(Oc2cc(F)ccc2F)CC1
InChIInChI=1S/C25H31F2N5O2/c1-15(2)29-23-24(31-20-12-17(13-25(3,4)33)28-14-21(20)30-23)32-9-7-18(8-10-32)34-22-11-16(26)5-6-19(22)27/h5-6,11-12,14-15,18,33H,7-10,13H2,1-4H3,(H,29,30)
InChIKeyILKROTZVQOQWHA-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.48
Rot. Bonds7

About 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol

1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol (PubChem CID 177190989) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
PubChem CID177190989
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)Nc1nc2cnc(CC(C)(C)O)cc2nc1N1CCC(Oc2cc(F)ccc2F)CC1
InChIInChI=1S/C25H31F2N5O2/c1-15(2)29-23-24(31-20-12-17(13-25(3,4)33)28-14-21(20)30-23)32-9-7-18(8-10-32)34-22-11-16(26)5-6-19(22)27/h5-6,11-12,14-15,18,33H,7-10,13H2,1-4H3,(H,29,30)
InChIKeyILKROTZVQOQWHA-UHFFFAOYSA-N
XLogP4.48
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
The IUPAC name of 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) is 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol is CC(C)Nc1nc2cnc(CC(C)(C)O)cc2nc1N1CCC(Oc2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
The InChIKey is ILKROTZVQOQWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-15(2)29-23-24(31-20-12-17(13-25(3,4)33)28-14-21(20)30-23)32-9-7-18(8-10-32)34-22-11-16(26)5-6-19(22)27/h5-6,11-12,14-15,18,33H,7-10,13H2,1-4H3,(H,29,30).
What are the key properties of 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol has a molecular weight of 471.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 177190989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).