1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol

C32H35FN8O — CID 59084624

IUPAC1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESC[C@@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CCN(CC(C)(C)O)CC4)ccc32)n1)c1ccccc1
InChIInChI=1S/C32H35FN8O/c1-22(23-7-5-4-6-8-23)35-31-34-16-15-28(37-31)41-26-13-14-27(40-19-17-39(18-20-40)21-32(2,3)42)36-29(26)38-30(41)24-9-11-25(33)12-10-24/h4-16,22,42H,17-21H2,1-3H3,(H,34,35,37)/t22-/m1/s1
InChIKeyVCAHZMDUVFAAAJ-JOCHJYFZSA-N
MW566.69 g/mol
LogP5.08
Rot. Bonds8

About 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol

1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 59084624) has the molecular formula C32H35FN8O and a molecular weight of 566.69 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID59084624
Molecular FormulaC32H35FN8O
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESC[C@@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CCN(CC(C)(C)O)CC4)ccc32)n1)c1ccccc1
InChIInChI=1S/C32H35FN8O/c1-22(23-7-5-4-6-8-23)35-31-34-16-15-28(37-31)41-26-13-14-27(40-19-17-39(18-20-40)21-32(2,3)42)36-29(26)38-30(41)24-9-11-25(33)12-10-24/h4-16,22,42H,17-21H2,1-3H3,(H,34,35,37)/t22-/m1/s1
InChIKeyVCAHZMDUVFAAAJ-JOCHJYFZSA-N
XLogP5.08
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol (CID 59084624) is 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol is C[C@@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CCN(CC(C)(C)O)CC4)ccc32)n1)c1ccccc1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is VCAHZMDUVFAAAJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H35FN8O/c1-22(23-7-5-4-6-8-23)35-31-34-16-15-28(37-31)41-26-13-14-27(40-19-17-39(18-20-40)21-32(2,3)42)36-29(26)38-30(41)24-9-11-25(33)12-10-24/h4-16,22,42H,17-21H2,1-3H3,(H,34,35,37)/t22-/m1/s1.
What are the key properties of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 566.69 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 59084624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).