2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C32H33FN8O3 — CID 77223605

IUPAC2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(NCC3COC(C)(C)O3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H33FN8O3/c1-19(22-8-10-24(33)11-9-22)40-31(42)26-12-21(13-34)15-38-29(26)37-14-20-4-6-23(7-5-20)27-17-36-28(35)30(41-27)39-16-25-18-43-32(2,3)44-25/h4-12,15,17,19,25H,14,16,18H2,1-3H3,(H2,35,36)(H,37,38)(H,39,41)(H,40,42)
InChIKeySWTGNDIKYRBGBO-UHFFFAOYSA-N
MW596.67 g/mol
LogP4.80
Rot. Bonds10

About 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 77223605) has the molecular formula C32H33FN8O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID77223605
Molecular FormulaC32H33FN8O3
Molecular Weight596.67 g/mol
Exact Mass596.27
IUPAC Name2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(NCC3COC(C)(C)O3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H33FN8O3/c1-19(22-8-10-24(33)11-9-22)40-31(42)26-12-21(13-34)15-38-29(26)37-14-20-4-6-23(7-5-20)27-17-36-28(35)30(41-27)39-16-25-18-43-32(2,3)44-25/h4-12,15,17,19,25H,14,16,18H2,1-3H3,(H2,35,36)(H,37,38)(H,39,41)(H,40,42)
InChIKeySWTGNDIKYRBGBO-UHFFFAOYSA-N
XLogP4.80
TPSA160.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 77223605) is 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(NCC3COC(C)(C)O3)n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is SWTGNDIKYRBGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3/c1-19(22-8-10-24(33)11-9-22)40-31(42)26-12-21(13-34)15-38-29(26)37-14-20-4-6-23(7-5-20)27-17-36-28(35)30(41-27)39-16-25-18-43-32(2,3)44-25/h4-12,15,17,19,25H,14,16,18H2,1-3H3,(H2,35,36)(H,37,38)(H,39,41)(H,40,42).
What are the key properties of 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 596.67 g/mol, XLogP of 4.80, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 77223605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).