methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate

C26H32N8O4 — CID 166484830

IUPACmethyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(N(CCOC)CCOC)cc2)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C26H32N8O4/c1-27-24-22(19-14-28-15-20-21(19)29-16-33(20)2)31-23(26(35)38-5)25(32-24)30-17-6-8-18(9-7-17)34(10-12-36-3)11-13-37-4/h6-9,14-16H,10-13H2,1-5H3,(H2,27,30,32)
InChIKeyHCGQSKVNCHARFS-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.10
Rot. Bonds12

About methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate

methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (PubChem CID 166484830) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
PubChem CID166484830
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Namemethyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(N(CCOC)CCOC)cc2)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C26H32N8O4/c1-27-24-22(19-14-28-15-20-21(19)29-16-33(20)2)31-23(26(35)38-5)25(32-24)30-17-6-8-18(9-7-17)34(10-12-36-3)11-13-37-4/h6-9,14-16H,10-13H2,1-5H3,(H2,27,30,32)
InChIKeyHCGQSKVNCHARFS-UHFFFAOYSA-N
XLogP3.10
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (CID 166484830) is methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is CNc1nc(Nc2ccc(N(CCOC)CCOC)cc2)c(C(=O)OC)nc1-c1cncc2c1ncn2C.
What is the InChIKey of methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The InChIKey is HCGQSKVNCHARFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-27-24-22(19-14-28-15-20-21(19)29-16-33(20)2)31-23(26(35)38-5)25(32-24)30-17-6-8-18(9-7-17)34(10-12-36-3)11-13-37-4/h6-9,14-16H,10-13H2,1-5H3,(H2,27,30,32).
What are the key properties of methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 166484830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).