4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

C35H34FN11 — CID 177317006

IUPAC4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
SMILESCC.N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ncc(-c6ccc(F)cc6)nc54)cc3)CC2)n1
InChIInChI=1S/C33H28FN11.C2H6/c34-23-7-5-22(6-8-23)27-19-39-31-33(41-27)45(32(43-31)26-2-1-14-38-30(26)36)25-9-3-21(4-10-25)20-44-16-12-24(13-17-44)40-28-11-15-37-29(18-35)42-28;1-2/h1-11,14-15,19,24H,12-13,16-17,20H2,(H2,36,38)(H,37,40,42);1-2H3
InChIKeySJESZBJLBBLIME-UHFFFAOYSA-N
MW627.73 g/mol
LogP6.03
Rot. Bonds7

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (PubChem CID 177317006) has the molecular formula C35H34FN11 and a molecular weight of 627.73 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

Molecular Properties

Compound Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
PubChem CID177317006
Molecular FormulaC35H34FN11
Molecular Weight627.73 g/mol
Exact Mass627.30
IUPAC Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
SMILESCC.N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ncc(-c6ccc(F)cc6)nc54)cc3)CC2)n1
InChIInChI=1S/C33H28FN11.C2H6/c34-23-7-5-22(6-8-23)27-19-39-31-33(41-27)45(32(43-31)26-2-1-14-38-30(26)36)25-9-3-21(4-10-25)20-44-16-12-24(13-17-44)40-28-11-15-37-29(18-35)42-28;1-2/h1-11,14-15,19,24H,12-13,16-17,20H2,(H2,36,38)(H,37,40,42);1-2H3
InChIKeySJESZBJLBBLIME-UHFFFAOYSA-N
XLogP6.03
TPSA147.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane with MolForge

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Related Compounds

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171495693
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494871
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494026
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-propan-2-yl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171496462
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171495109
4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171495389
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171494024
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494217
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494524
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171599510
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171599190
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171495777

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?
The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (CID 177317006) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.
What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?
The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is CC.N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ncc(-c6ccc(F)cc6)nc54)cc3)CC2)n1.
What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?
The InChIKey is SJESZBJLBBLIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN11.C2H6/c34-23-7-5-22(6-8-23)27-19-39-31-33(41-27)45(32(43-31)26-2-1-14-38-30(26)36)25-9-3-21(4-10-25)20-44-16-12-24(13-17-44)40-28-11-15-37-29(18-35)42-28;1-2/h1-11,14-15,19,24H,12-13,16-17,20H2,(H2,36,38)(H,37,40,42);1-2H3.
What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane has a molecular weight of 627.73 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is sourced from PubChem (CID 177317006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).