methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate

C25H27FN8O3 — CID 166484773

IUPACmethyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(CN3CCOCC3)cc2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C25H27FN8O3/c1-27-23-21(16-11-28-12-19-20(16)29-14-33(19)2)31-22(25(35)36-3)24(32-23)30-18-5-4-15(10-17(18)26)13-34-6-8-37-9-7-34/h4-5,10-12,14H,6-9,13H2,1-3H3,(H2,27,30,32)
InChIKeyCSXBPPDONPWTMI-UHFFFAOYSA-N
MW506.54 g/mol
LogP2.97
Rot. Bonds7

About methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate

methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (PubChem CID 166484773) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
PubChem CID166484773
Molecular FormulaC25H27FN8O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Namemethyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(CN3CCOCC3)cc2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C25H27FN8O3/c1-27-23-21(16-11-28-12-19-20(16)29-14-33(19)2)31-22(25(35)36-3)24(32-23)30-18-5-4-15(10-17(18)26)13-34-6-8-37-9-7-34/h4-5,10-12,14H,6-9,13H2,1-3H3,(H2,27,30,32)
InChIKeyCSXBPPDONPWTMI-UHFFFAOYSA-N
XLogP2.97
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (CID 166484773) is methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is CNc1nc(Nc2ccc(CN3CCOCC3)cc2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C.
What is the InChIKey of methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The InChIKey is CSXBPPDONPWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-27-23-21(16-11-28-12-19-20(16)29-14-33(19)2)31-22(25(35)36-3)24(32-23)30-18-5-4-15(10-17(18)26)13-34-6-8-37-9-7-34/h4-5,10-12,14H,6-9,13H2,1-3H3,(H2,27,30,32).
What are the key properties of methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate has a molecular weight of 506.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 166484773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).