tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate

C28H37ClN8O3S — CID 86730886

IUPACtert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C28H37ClN8O3S/c1-18-8-6-9-20(29)24(18)35-25(38)21-17-31-26(41-21)34-22-16-23(33-19(2)32-22)37-14-12-36(13-15-37)11-7-10-30-27(39)40-28(3,4)5/h6,8-9,16-17H,7,10-15H2,1-5H3,(H,30,39)(H,35,38)(H,31,32,33,34)
InChIKeyGVWADBAWXKFBIO-UHFFFAOYSA-N
MW601.18 g/mol
LogP5.24
Rot. Bonds9

About tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate (PubChem CID 86730886) has the molecular formula C28H37ClN8O3S and a molecular weight of 601.18 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate
PubChem CID86730886
Molecular FormulaC28H37ClN8O3S
Molecular Weight601.18 g/mol
Exact Mass600.24
IUPAC Nametert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C28H37ClN8O3S/c1-18-8-6-9-20(29)24(18)35-25(38)21-17-31-26(41-21)34-22-16-23(33-19(2)32-22)37-14-12-36(13-15-37)11-7-10-30-27(39)40-28(3,4)5/h6,8-9,16-17H,7,10-15H2,1-5H3,(H,30,39)(H,35,38)(H,31,32,33,34)
InChIKeyGVWADBAWXKFBIO-UHFFFAOYSA-N
XLogP5.24
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.18
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate (CID 86730886) is tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate?
The InChIKey is GVWADBAWXKFBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN8O3S/c1-18-8-6-9-20(29)24(18)35-25(38)21-17-31-26(41-21)34-22-16-23(33-19(2)32-22)37-14-12-36(13-15-37)11-7-10-30-27(39)40-28(3,4)5/h6,8-9,16-17H,7,10-15H2,1-5H3,(H,30,39)(H,35,38)(H,31,32,33,34).
What are the key properties of tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate has a molecular weight of 601.18 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 86730886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).