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

C23H23F2N9O2 — CID 166484984

IUPAC3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
SMILESCNc1nc(Nc2cc(F)c(N3CCOCC3)c(F)c2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C23H23F2N9O2/c1-27-22-18(13-9-28-10-16-17(13)29-11-33(16)2)31-19(21(26)35)23(32-22)30-12-7-14(24)20(15(25)8-12)34-3-5-36-6-4-34/h7-11H,3-6H2,1-2H3,(H2,26,35)(H2,27,30,32)
InChIKeyZFOWZLHEMOYTQN-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.42
Rot. Bonds6

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

3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide (PubChem CID 166484984) has the molecular formula C23H23F2N9O2 and a molecular weight of 495.49 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
PubChem CID166484984
Molecular FormulaC23H23F2N9O2
Molecular Weight495.49 g/mol
Exact Mass495.19
IUPAC Name3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
SMILESCNc1nc(Nc2cc(F)c(N3CCOCC3)c(F)c2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C23H23F2N9O2/c1-27-22-18(13-9-28-10-16-17(13)29-11-33(16)2)31-19(21(26)35)23(32-22)30-12-7-14(24)20(15(25)8-12)34-3-5-36-6-4-34/h7-11H,3-6H2,1-2H3,(H2,26,35)(H2,27,30,32)
InChIKeyZFOWZLHEMOYTQN-UHFFFAOYSA-N
XLogP2.42
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide (CID 166484984) is 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide is CNc1nc(Nc2cc(F)c(N3CCOCC3)c(F)c2)c(C(N)=O)nc1-c1cncc2c1ncn2C.
What is the InChIKey of 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The InChIKey is ZFOWZLHEMOYTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N9O2/c1-27-22-18(13-9-28-10-16-17(13)29-11-33(16)2)31-19(21(26)35)23(32-22)30-12-7-14(24)20(15(25)8-12)34-3-5-36-6-4-34/h7-11H,3-6H2,1-2H3,(H2,26,35)(H2,27,30,32).
What are the key properties of 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166484984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).