4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C31H28FN11O — CID 171494956

IUPAC4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-n4c(C5CON=C5N)nc5ccc(-c6ccc(F)cn6)nc54)cc3)CC2)n1
InChIInChI=1S/C31H28FN11O/c32-20-3-6-24(36-16-20)25-7-8-26-31(38-25)43(30(39-26)23-18-44-41-29(23)34)22-4-1-19(2-5-22)17-42-13-10-21(11-14-42)37-27-9-12-35-28(15-33)40-27/h1-9,12,16,21,23H,10-11,13-14,17-18H2,(H2,34,41)(H,35,37,40)
InChIKeyWKOJMAJYZRLEOF-UHFFFAOYSA-N
MW589.64 g/mol
LogP3.75
Rot. Bonds7

About 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494956) has the molecular formula C31H28FN11O and a molecular weight of 589.64 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID171494956
Molecular FormulaC31H28FN11O
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC Name4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-n4c(C5CON=C5N)nc5ccc(-c6ccc(F)cn6)nc54)cc3)CC2)n1
InChIInChI=1S/C31H28FN11O/c32-20-3-6-24(36-16-20)25-7-8-26-31(38-25)43(30(39-26)23-18-44-41-29(23)34)22-4-1-19(2-5-22)17-42-13-10-21(11-14-42)37-27-9-12-35-28(15-33)40-27/h1-9,12,16,21,23H,10-11,13-14,17-18H2,(H2,34,41)(H,35,37,40)
InChIKeyWKOJMAJYZRLEOF-UHFFFAOYSA-N
XLogP3.75
TPSA156.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494956) is 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(C5CON=C5N)nc5ccc(-c6ccc(F)cn6)nc54)cc3)CC2)n1.
What is the InChIKey of 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is WKOJMAJYZRLEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN11O/c32-20-3-6-24(36-16-20)25-7-8-26-31(38-25)43(30(39-26)23-18-44-41-29(23)34)22-4-1-19(2-5-22)17-42-13-10-21(11-14-42)37-27-9-12-35-28(15-33)40-27/h1-9,12,16,21,23H,10-11,13-14,17-18H2,(H2,34,41)(H,35,37,40).
What are the key properties of 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 589.64 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[2-(3-amino-4,5-dihydro-1,2-oxazol-4-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).