methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate

C26H30FN9O2 — CID 171063529

IUPACmethyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(CN3CCN(C)CC3)cc2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C26H30FN9O2/c1-28-24-22(17-12-29-13-20-21(17)30-15-35(20)3)32-23(26(37)38-4)25(33-24)31-19-6-5-16(11-18(19)27)14-36-9-7-34(2)8-10-36/h5-6,11-13,15H,7-10,14H2,1-4H3,(H2,28,31,33)
InChIKeyVKBPXEILYBDEMB-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.88
Rot. Bonds7

About methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate

methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (PubChem CID 171063529) has the molecular formula C26H30FN9O2 and a molecular weight of 519.59 g/mol. Its IUPAC name is methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
PubChem CID171063529
Molecular FormulaC26H30FN9O2
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Namemethyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(CN3CCN(C)CC3)cc2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C26H30FN9O2/c1-28-24-22(17-12-29-13-20-21(17)30-15-35(20)3)32-23(26(37)38-4)25(33-24)31-19-6-5-16(11-18(19)27)14-36-9-7-34(2)8-10-36/h5-6,11-13,15H,7-10,14H2,1-4H3,(H2,28,31,33)
InChIKeyVKBPXEILYBDEMB-UHFFFAOYSA-N
XLogP2.88
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate (CID 171063529) is methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is CNc1nc(Nc2ccc(CN3CCN(C)CC3)cc2F)c(C(=O)OC)nc1-c1cncc2c1ncn2C.
What is the InChIKey of methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
The InChIKey is VKBPXEILYBDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O2/c1-28-24-22(17-12-29-13-20-21(17)30-15-35(20)3)32-23(26(37)38-4)25(33-24)31-19-6-5-16(11-18(19)27)14-36-9-7-34(2)8-10-36/h5-6,11-13,15H,7-10,14H2,1-4H3,(H2,28,31,33).
What are the key properties of methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate?
methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate has a molecular weight of 519.59 g/mol, XLogP of 2.88, 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-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 171063529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).