tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate

C31H40N8O4S — CID 123937943

IUPACtert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(CC(CO)NC(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H40N8O4S/c1-19-12-20(8-9-21(19)13-33-26(41)25-15-34-27(44-25)30(2,3)4)24-10-11-32-28(38-24)36-22-14-35-39(16-22)17-23(18-40)37-29(42)43-31(5,6)7/h8-12,14-16,23,40H,13,17-18H2,1-7H3,(H,33,41)(H,37,42)(H,32,36,38)
InChIKeyZFXLKPZTYHGYST-UHFFFAOYSA-N
MW620.78 g/mol
LogP4.96
Rot. Bonds10

About tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 123937943) has the molecular formula C31H40N8O4S and a molecular weight of 620.78 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate
PubChem CID123937943
Molecular FormulaC31H40N8O4S
Molecular Weight620.78 g/mol
Exact Mass620.29
IUPAC Nametert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(CC(CO)NC(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H40N8O4S/c1-19-12-20(8-9-21(19)13-33-26(41)25-15-34-27(44-25)30(2,3)4)24-10-11-32-28(38-24)36-22-14-35-39(16-22)17-23(18-40)37-29(42)43-31(5,6)7/h8-12,14-16,23,40H,13,17-18H2,1-7H3,(H,33,41)(H,37,42)(H,32,36,38)
InChIKeyZFXLKPZTYHGYST-UHFFFAOYSA-N
XLogP4.96
TPSA156.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate (CID 123937943) is tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate is Cc1cc(-c2ccnc(Nc3cnn(CC(CO)NC(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is ZFXLKPZTYHGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O4S/c1-19-12-20(8-9-21(19)13-33-26(41)25-15-34-27(44-25)30(2,3)4)24-10-11-32-28(38-24)36-22-14-35-39(16-22)17-23(18-40)37-29(42)43-31(5,6)7/h8-12,14-16,23,40H,13,17-18H2,1-7H3,(H,33,41)(H,37,42)(H,32,36,38).
What are the key properties of tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 620.78 g/mol, XLogP of 4.96, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 123937943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).