tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

C35H35FN8O3 — CID 146243282

IUPACtert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(Cc5ccc(F)cc5)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C35H35FN8O3/c1-35(2,3)47-34(46)43-19-17-42(18-20-43)32(45)25-8-12-28(13-9-25)39-33-38-16-14-30(40-33)29-23-44(22-24-6-10-27(36)11-7-24)41-31(29)26-5-4-15-37-21-26/h4-16,21,23H,17-20,22H2,1-3H3,(H,38,39,40)
InChIKeyJISFMDXMLWVHTB-UHFFFAOYSA-N
MW634.72 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 146243282) has the molecular formula C35H35FN8O3 and a molecular weight of 634.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID146243282
Molecular FormulaC35H35FN8O3
Molecular Weight634.72 g/mol
Exact Mass634.28
IUPAC Nametert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(Cc5ccc(F)cc5)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C35H35FN8O3/c1-35(2,3)47-34(46)43-19-17-42(18-20-43)32(45)25-8-12-28(13-9-25)39-33-38-16-14-30(40-33)29-23-44(22-24-6-10-27(36)11-7-24)41-31(29)26-5-4-15-37-21-26/h4-16,21,23H,17-20,22H2,1-3H3,(H,38,39,40)
InChIKeyJISFMDXMLWVHTB-UHFFFAOYSA-N
XLogP6.03
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 57340689
1-(3-aminopropyl)-8-(3-(2-(dimethylamino)-2-oxoethyl)phenylamino)-N-((2-methylpyridin-4-yl)methyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46911003
1-Methyl-8-{[4-(4-methylpiperazin-1-YL)phenyl]amino}-N-[(2-methylpyridin-4-YL)methyl]-4,5-dihydro-1H-pyrazolo[4,3-H]quinazoline-3-carboxamide
CID 46829290
(E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione
CID 162669042
(5,11-Dihydro-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-[2-fluoro-4-(3-methyl-pyrazol-1-yl)-phenyl]-methanone
CID 9887157
3-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N,N-dimethylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 10112596
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44528945
2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529245
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide
CID 44529250
2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529277
2,5-difluoro-N-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529283
2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (CID 146243282) is tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(Cc5ccc(F)cc5)nc4-c4cccnc4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is JISFMDXMLWVHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O3/c1-35(2,3)47-34(46)43-19-17-42(18-20-43)32(45)25-8-12-28(13-9-25)39-33-38-16-14-30(40-33)29-23-44(22-24-6-10-27(36)11-7-24)41-31(29)26-5-4-15-37-21-26/h4-16,21,23H,17-20,22H2,1-3H3,(H,38,39,40).
What are the key properties of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 634.72 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 146243282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).