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

C27H33N7O3S — CID 143890517

IUPACtert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate
SMILESC=C[C@]1(NC(=O)OC(C)(C)C)CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1
InChIInChI=1S/C27H33N7O3S/c1-5-27(34-25(36)37-26(2,3)4)13-7-6-8-21(27)32-24-29-14-19(22(28)35)23(33-24)31-18-11-9-17(10-12-18)20-15-38-16-30-20/h5,9-12,14-16,21H,1,6-8,13H2,2-4H3,(H2,28,35)(H,34,36)(H2,29,31,32,33)/t21-,27+/m1/s1
InChIKeyLKRNPDVWMLLONA-ZBLYBZFDSA-N
MW535.67 g/mol
LogP5.25
Rot. Bonds8

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

tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate (PubChem CID 143890517) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate
PubChem CID143890517
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC Nametert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate
SMILESC=C[C@]1(NC(=O)OC(C)(C)C)CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1
InChIInChI=1S/C27H33N7O3S/c1-5-27(34-25(36)37-26(2,3)4)13-7-6-8-21(27)32-24-29-14-19(22(28)35)23(33-24)31-18-11-9-17(10-12-18)20-15-38-16-30-20/h5,9-12,14-16,21H,1,6-8,13H2,2-4H3,(H2,28,35)(H,34,36)(H2,29,31,32,33)/t21-,27+/m1/s1
InChIKeyLKRNPDVWMLLONA-ZBLYBZFDSA-N
XLogP5.25
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

6-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylpyridine-3-carboxamide
CID 49789390
US9579320, Example 38
CID 46183908
6-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-N-butyl-N-methylpyridine-3-carboxamide
CID 49778825
US9579320, Example 39
CID 46183907
2-((1R,2S)-2-aminocyclohexylamino)-4-(3-(2-methylthiazol-4-yl)phenylamino)pyrimidine-5-carboxamide
CID 46184368
2-((1R,2S)-2-aminocyclohexylamino)-4-(4-(thiophen-2-yl)phenylamino)pyrimidine-5-carboxamide
CID 46184607
US9579320, Example 341
CID 46185635
US9579320, Example 4
CID 57471859
US9579320, Example 15
CID 57471865
US9579320, Example 40
CID 57471889
US9868729, Example 183
CID 58014748
US9579320, Example 584
CID 59199595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate (CID 143890517) is tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate is C=C[C@]1(NC(=O)OC(C)(C)C)CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate?
The InChIKey is LKRNPDVWMLLONA-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-5-27(34-25(36)37-26(2,3)4)13-7-6-8-21(27)32-24-29-14-19(22(28)35)23(33-24)31-18-11-9-17(10-12-18)20-15-38-16-30-20/h5,9-12,14-16,21H,1,6-8,13H2,2-4H3,(H2,28,35)(H,34,36)(H2,29,31,32,33)/t21-,27+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate has a molecular weight of 535.67 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate is sourced from PubChem (CID 143890517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).