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

C24H25ClN8O3 — CID 166484893

IUPACmethyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(N3CCOCC3)cc2Cl)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C24H25ClN8O3/c1-26-22-20(15-11-27-12-18-19(15)28-13-32(18)2)30-21(24(34)35-3)23(31-22)29-17-5-4-14(10-16(17)25)33-6-8-36-9-7-33/h4-5,10-13H,6-9H2,1-3H3,(H2,26,29,31)
InChIKeyVPFCCQBUODTALR-UHFFFAOYSA-N
MW508.97 g/mol
LogP3.49
Rot. Bonds6

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

methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (PubChem CID 166484893) has the molecular formula C24H25ClN8O3 and a molecular weight of 508.97 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
PubChem CID166484893
Molecular FormulaC24H25ClN8O3
Molecular Weight508.97 g/mol
Exact Mass508.17
IUPAC Namemethyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(N3CCOCC3)cc2Cl)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C24H25ClN8O3/c1-26-22-20(15-11-27-12-18-19(15)28-13-32(18)2)30-21(24(34)35-3)23(31-22)29-17-5-4-14(10-16(17)25)33-6-8-36-9-7-33/h4-5,10-13H,6-9H2,1-3H3,(H2,26,29,31)
InChIKeyVPFCCQBUODTALR-UHFFFAOYSA-N
XLogP3.49
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (CID 166484893) is methyl 3-(2-chloro-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-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is CNc1nc(Nc2ccc(N3CCOCC3)cc2Cl)c(C(=O)OC)nc1-c1cncc2c1ncn2C.
What is the InChIKey of methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The InChIKey is VPFCCQBUODTALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O3/c1-26-22-20(15-11-27-12-18-19(15)28-13-32(18)2)30-21(24(34)35-3)23(31-22)29-17-5-4-14(10-16(17)25)33-6-8-36-9-7-33/h4-5,10-13H,6-9H2,1-3H3,(H2,26,29,31).
What are the key properties of methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate has a molecular weight of 508.97 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 166484893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).