tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate

C27H35N7O3S — CID 59199686

IUPACtert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCC[C@@]1(C)Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1
InChIInChI=1S/C27H35N7O3S/c1-25(2,3)37-24(36)34-27(5)13-7-6-12-26(27,4)33-23-29-14-19(21(28)35)22(32-23)31-18-10-8-17(9-11-18)20-15-38-16-30-20/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,28,35)(H,34,36)(H2,29,31,32,33)/t26-,27+/m1/s1
InChIKeyJRPWCQOMACGXME-SXOMAYOGSA-N
MW537.69 g/mol
LogP5.47
Rot. Bonds7

About tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate (PubChem CID 59199686) has the molecular formula C27H35N7O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate
PubChem CID59199686
Molecular FormulaC27H35N7O3S
Molecular Weight537.69 g/mol
Exact Mass537.25
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCC[C@@]1(C)Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1
InChIInChI=1S/C27H35N7O3S/c1-25(2,3)37-24(36)34-27(5)13-7-6-12-26(27,4)33-23-29-14-19(21(28)35)22(32-23)31-18-10-8-17(9-11-18)20-15-38-16-30-20/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,28,35)(H,34,36)(H2,29,31,32,33)/t26-,27+/m1/s1
InChIKeyJRPWCQOMACGXME-SXOMAYOGSA-N
XLogP5.47
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate (CID 59199686) is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C)CCCC[C@@]1(C)Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate?
The InChIKey is JRPWCQOMACGXME-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H35N7O3S/c1-25(2,3)37-24(36)34-27(5)13-7-6-12-26(27,4)33-23-29-14-19(21(28)35)22(32-23)31-18-10-8-17(9-11-18)20-15-38-16-30-20/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,28,35)(H,34,36)(H2,29,31,32,33)/t26-,27+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate has a molecular weight of 537.69 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate is sourced from PubChem (CID 59199686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).