tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C32H43FN8O4 — CID 122639058

IUPACtert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C32H43FN8O4/c1-20(2)44-25-17-40(18-25)30(42)35-14-23-8-7-22(13-21(23)3)27-9-11-34-29(38-27)37-24-15-36-41(16-24)28-10-12-39(19-26(28)33)31(43)45-32(4,5)6/h7-9,11,13,15-16,20,25-26,28H,10,12,14,17-19H2,1-6H3,(H,35,42)(H,34,37,38)
InChIKeyUZNXQDSCASKNQT-UHFFFAOYSA-N
MW622.75 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 122639058) has the molecular formula C32H43FN8O4 and a molecular weight of 622.75 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID122639058
Molecular FormulaC32H43FN8O4
Molecular Weight622.75 g/mol
Exact Mass622.34
IUPAC Nametert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C32H43FN8O4/c1-20(2)44-25-17-40(18-25)30(42)35-14-23-8-7-22(13-21(23)3)27-9-11-34-29(38-27)37-24-15-36-41(16-24)28-10-12-39(19-26(28)33)31(43)45-32(4,5)6/h7-9,11,13,15-16,20,25-26,28H,10,12,14,17-19H2,1-6H3,(H,35,42)(H,34,37,38)
InChIKeyUZNXQDSCASKNQT-UHFFFAOYSA-N
XLogP5.23
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 167696077
tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 158347556
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701
3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 161016331
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139252
N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139341
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139509
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139351
(3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 160987644
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone
CID 159073018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 122639058) is tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is UZNXQDSCASKNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN8O4/c1-20(2)44-25-17-40(18-25)30(42)35-14-23-8-7-22(13-21(23)3)27-9-11-34-29(38-27)37-24-15-36-41(16-24)28-10-12-39(19-26(28)33)31(43)45-32(4,5)6/h7-9,11,13,15-16,20,25-26,28H,10,12,14,17-19H2,1-6H3,(H,35,42)(H,34,37,38).
What are the key properties of tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 622.75 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122639058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).