2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol

C25H29FN8O3 — CID 135160867

IUPAC2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol
SMILESCOc1cc(OC)c(F)c(N(CC(O)N2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C25H29FN8O3/c1-32-14-16(12-29-32)19-13-28-18-4-5-22(31-25(18)30-19)34(15-23(35)33-8-6-27-7-9-33)20-10-17(36-2)11-21(37-3)24(20)26/h4-5,10-14,23,27,35H,6-9,15H2,1-3H3
InChIKeySQWZUVMOCQGTIK-UHFFFAOYSA-N
MW508.56 g/mol
LogP1.94
Rot. Bonds8

About 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol

2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol (PubChem CID 135160867) has the molecular formula C25H29FN8O3 and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol.

Molecular Properties

Compound Name2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol
PubChem CID135160867
Molecular FormulaC25H29FN8O3
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol
SMILESCOc1cc(OC)c(F)c(N(CC(O)N2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C25H29FN8O3/c1-32-14-16(12-29-32)19-13-28-18-4-5-22(31-25(18)30-19)34(15-23(35)33-8-6-27-7-9-33)20-10-17(36-2)11-21(37-3)24(20)26/h4-5,10-14,23,27,35H,6-9,15H2,1-3H3
InChIKeySQWZUVMOCQGTIK-UHFFFAOYSA-N
XLogP1.94
TPSA113.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol?
The IUPAC name of 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol (CID 135160867) is 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol.
What is the SMILES notation for 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol?
The canonical SMILES for 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol is COc1cc(OC)c(F)c(N(CC(O)N2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1.
What is the InChIKey of 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol?
The InChIKey is SQWZUVMOCQGTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O3/c1-32-14-16(12-29-32)19-13-28-18-4-5-22(31-25(18)30-19)34(15-23(35)33-8-6-27-7-9-33)20-10-17(36-2)11-21(37-3)24(20)26/h4-5,10-14,23,27,35H,6-9,15H2,1-3H3.
What are the key properties of 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol?
2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol has a molecular weight of 508.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)-1-piperazin-1-ylethanol is sourced from PubChem (CID 135160867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).