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

C24H24ClFN8O3 — CID 166485056

IUPACmethyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C24H24ClFN8O3/c1-27-22-20(13-10-28-11-16-19(13)29-12-33(16)2)31-21(24(35)36-3)23(32-22)30-14-4-5-15(17(25)18(14)26)34-6-8-37-9-7-34/h4-5,10-12H,6-9H2,1-3H3,(H2,27,30,32)
InChIKeyBJDYPMRXQQBIJK-UHFFFAOYSA-N
MW526.96 g/mol
LogP3.63
Rot. Bonds6

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

methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (PubChem CID 166485056) has the molecular formula C24H24ClFN8O3 and a molecular weight of 526.96 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
PubChem CID166485056
Molecular FormulaC24H24ClFN8O3
Molecular Weight526.96 g/mol
Exact Mass526.16
IUPAC Namemethyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C24H24ClFN8O3/c1-27-22-20(13-10-28-11-16-19(13)29-12-33(16)2)31-21(24(35)36-3)23(32-22)30-14-4-5-15(17(25)18(14)26)34-6-8-37-9-7-34/h4-5,10-12H,6-9H2,1-3H3,(H2,27,30,32)
InChIKeyBJDYPMRXQQBIJK-UHFFFAOYSA-N
XLogP3.63
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate with MolForge

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Related Compounds

ethyl 7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate
CID 90299647
US20240374606, Example 8
CID 166485011
US20240374606, Example 57
CID 166484693
US20240374606, Example 56
CID 166484723
US20240374606, Example 53
CID 166484728
US20240374606, Example 55
CID 166484771
US20240374606, Example 143
CID 166484781
US20240374606, Example 42
CID 166484811
US20240374606, Example 52
CID 166484890
US20240374606, Example 33
CID 166484910
US20240374606, Example 54
CID 166484979
US20240374606, Example 58
CID 166484984

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (CID 166485056) is methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C.
What is the InChIKey of methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The InChIKey is BJDYPMRXQQBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN8O3/c1-27-22-20(13-10-28-11-16-19(13)29-12-33(16)2)31-21(24(35)36-3)23(32-22)30-14-4-5-15(17(25)18(14)26)34-6-8-37-9-7-34/h4-5,10-12H,6-9H2,1-3H3,(H2,27,30,32).
What are the key properties of methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate has a molecular weight of 526.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-fluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 166485056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).