tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate

C15H17ClN6O2S2 — CID 86653417

IUPACtert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1nc(Cl)cc(Nc2ncc(C#N)s2)n1
InChIInChI=1S/C15H17ClN6O2S2/c1-15(2,3)24-14(23)18-4-5-25-13-20-10(16)6-11(22-13)21-12-19-8-9(7-17)26-12/h6,8H,4-5H2,1-3H3,(H,18,23)(H,19,20,21,22)
InChIKeySWPHAZNGZNEVNK-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate

tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate (PubChem CID 86653417) has the molecular formula C15H17ClN6O2S2 and a molecular weight of 412.93 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate
PubChem CID86653417
Molecular FormulaC15H17ClN6O2S2
Molecular Weight412.93 g/mol
Exact Mass412.05
IUPAC Nametert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1nc(Cl)cc(Nc2ncc(C#N)s2)n1
InChIInChI=1S/C15H17ClN6O2S2/c1-15(2,3)24-14(23)18-4-5-25-13-20-10(16)6-11(22-13)21-12-19-8-9(7-17)26-12/h6,8H,4-5H2,1-3H3,(H,18,23)(H,19,20,21,22)
InChIKeySWPHAZNGZNEVNK-UHFFFAOYSA-N
XLogP3.82
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate
CID 58263737
CID 20770457
CID 20770457
tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate
CID 106595892
2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 86644131
tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate
CID 88954324
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]-1,3-thiazole-5-carbonitrile
CID 142892805
2-chloro-N-(5-cyano-1,3-thiazol-2-yl)acetamide
CID 166432032
N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 86653416
4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
CID 87256398
tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate
CID 157483893
2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 87696675
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate (CID 86653417) is tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSc1nc(Cl)cc(Nc2ncc(C#N)s2)n1.
What is the InChIKey of tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate?
The InChIKey is SWPHAZNGZNEVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O2S2/c1-15(2,3)24-14(23)18-4-5-25-13-20-10(16)6-11(22-13)21-12-19-8-9(7-17)26-12/h6,8H,4-5H2,1-3H3,(H,18,23)(H,19,20,21,22).
What are the key properties of tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate?
tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate has a molecular weight of 412.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate is sourced from PubChem (CID 86653417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).