tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

C31H37FN8O3S — CID 171477933

IUPACtert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCc1cc(-c2nc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H37FN8O3S/c1-18-10-19(8-9-20(18)11-33-26(41)24-14-34-27(44-24)30(2,3)4)25-23(32)13-35-28(38-25)37-21-12-36-40(15-21)22-16-39(17-22)29(42)43-31(5,6)7/h8-10,12-15,22H,11,16-17H2,1-7H3,(H,33,41)(H,35,37,38)
InChIKeyISDUUXJZBKVIKX-UHFFFAOYSA-N
MW620.76 g/mol
LogP6.01
Rot. Bonds7

About tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 171477933) has the molecular formula C31H37FN8O3S and a molecular weight of 620.76 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID171477933
Molecular FormulaC31H37FN8O3S
Molecular Weight620.76 g/mol
Exact Mass620.27
IUPAC Nametert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCc1cc(-c2nc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H37FN8O3S/c1-18-10-19(8-9-20(18)11-33-26(41)24-14-34-27(44-24)30(2,3)4)25-23(32)13-35-28(38-25)37-21-12-36-40(15-21)22-16-39(17-22)29(42)43-31(5,6)7/h8-10,12-15,22H,11,16-17H2,1-7H3,(H,33,41)(H,35,37,38)
InChIKeyISDUUXJZBKVIKX-UHFFFAOYSA-N
XLogP6.01
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 171477933) is tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is Cc1cc(-c2nc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is ISDUUXJZBKVIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O3S/c1-18-10-19(8-9-20(18)11-33-26(41)24-14-34-27(44-24)30(2,3)4)25-23(32)13-35-28(38-25)37-21-12-36-40(15-21)22-16-39(17-22)29(42)43-31(5,6)7/h8-10,12-15,22H,11,16-17H2,1-7H3,(H,33,41)(H,35,37,38).
What are the key properties of tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 620.76 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171477933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).