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

C30H38N8O3S — CID 118155879

IUPACtert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(CCNC(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C30H38N8O3S/c1-19-14-20(8-9-21(19)15-33-25(39)24-17-34-26(42-24)29(2,3)4)23-10-11-31-27(37-23)36-22-16-35-38(18-22)13-12-32-28(40)41-30(5,6)7/h8-11,14,16-18H,12-13,15H2,1-7H3,(H,32,40)(H,33,39)(H,31,36,37)
InChIKeyKYCDCBPEYTVGAP-UHFFFAOYSA-N
MW590.75 g/mol
LogP5.60
Rot. Bonds9

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

tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate (PubChem CID 118155879) has the molecular formula C30H38N8O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate
PubChem CID118155879
Molecular FormulaC30H38N8O3S
Molecular Weight590.75 g/mol
Exact Mass590.28
IUPAC Nametert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(CCNC(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C30H38N8O3S/c1-19-14-20(8-9-21(19)15-33-25(39)24-17-34-26(42-24)29(2,3)4)23-10-11-31-27(37-23)36-22-16-35-38(18-22)13-12-32-28(40)41-30(5,6)7/h8-11,14,16-18H,12-13,15H2,1-7H3,(H,32,40)(H,33,39)(H,31,36,37)
InChIKeyKYCDCBPEYTVGAP-UHFFFAOYSA-N
XLogP5.60
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate (CID 118155879) is tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate is Cc1cc(-c2ccnc(Nc3cnn(CCNC(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate?
The InChIKey is KYCDCBPEYTVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3S/c1-19-14-20(8-9-21(19)15-33-25(39)24-17-34-26(42-24)29(2,3)4)23-10-11-31-27(37-23)36-22-16-35-38(18-22)13-12-32-28(40)41-30(5,6)7/h8-11,14,16-18H,12-13,15H2,1-7H3,(H,32,40)(H,33,39)(H,31,36,37).
What are the key properties of tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 590.75 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 118155879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).