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

C34H29FN10O — CID 171495350

IUPAC4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(F)cc6O)nc54)cc3)CC2)n1
InChIInChI=1S/C34H29FN10O/c35-22-5-8-25(29(46)18-22)27-9-10-28-34(41-27)45(33(42-28)26-2-1-14-39-32(26)37)24-6-3-21(4-7-24)20-44-16-12-23(13-17-44)40-30-11-15-38-31(19-36)43-30/h1-11,14-15,18,23,46H,12-13,16-17,20H2,(H2,37,39)(H,38,40,43)
InChIKeyVUOGTKKTJUPYBK-UHFFFAOYSA-N
MW612.67 g/mol
LogP5.31
Rot. Bonds7

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171495350) has the molecular formula C34H29FN10O and a molecular weight of 612.67 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID171495350
Molecular FormulaC34H29FN10O
Molecular Weight612.67 g/mol
Exact Mass612.25
IUPAC Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(F)cc6O)nc54)cc3)CC2)n1
InChIInChI=1S/C34H29FN10O/c35-22-5-8-25(29(46)18-22)27-9-10-28-34(41-27)45(33(42-28)26-2-1-14-39-32(26)37)24-6-3-21(4-7-24)20-44-16-12-23(13-17-44)40-30-11-15-38-31(19-36)43-30/h1-11,14-15,18,23,46H,12-13,16-17,20H2,(H2,37,39)(H,38,40,43)
InChIKeyVUOGTKKTJUPYBK-UHFFFAOYSA-N
XLogP5.31
TPSA154.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171495350) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)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-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(F)cc6O)nc54)cc3)CC2)n1.
What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is VUOGTKKTJUPYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN10O/c35-22-5-8-25(29(46)18-22)27-9-10-28-34(41-27)45(33(42-28)26-2-1-14-39-32(26)37)24-6-3-21(4-7-24)20-44-16-12-23(13-17-44)40-30-11-15-38-31(19-36)43-30/h1-11,14-15,18,23,46H,12-13,16-17,20H2,(H2,37,39)(H,38,40,43).
What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(4-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 612.67 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 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-fluoro-2-hydroxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).