tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C73H95Br2N27O9S — CID 157377912

About tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 157377912) has the molecular formula C73H95Br2N27O9S and a molecular weight of 1686.62 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 157377912
• Molecular Formula: C73H95Br2N27O9S
• Molecular Weight: 1686.62 g/mol
• Exact Mass: 1683.59
• IUPAC Name: tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cc(Br)cc(-n3nccn3)c2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Br)c(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
• InChI: InChI=1S/2C24H30BrN9O3.C14H13N7OS.C11H22N2O2/c1-24(2,3)37-23(36)32-19-7-5-4-6-18(19)31-22-27-13-17(20(26)35)21(33-22)30-15-10-14(25)11-16(12-15)34-28-8-9-29-34;1-24(2,3)37-23(36)32-18-7-5-4-6-17(18)31-22-27-13-15(20(26)35)21(33-22)30-14-8-9-16(25)19(12-14)34-28-10-11-29-34;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-13,18-19H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33);8-13,17-18H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33);2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t18-,19+;17-,18+;;8-,9+/m11.1/s1
• InChIKey: BKNJEZJMOWHMCI-XVKBUFEVSA-N
• XLogP: 11.22
• TPSA: 499.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1686.62
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 157377912) is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cc(Br)cc(-n3nccn3)c2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Br)c(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.

What is the InChIKey of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is BKNJEZJMOWHMCI-XVKBUFEVSA-N. The full InChI is InChI=1S/2C24H30BrN9O3.C14H13N7OS.C11H22N2O2/c1-24(2,3)37-23(36)32-19-7-5-4-6-18(19)31-22-27-13-17(20(26)35)21(33-22)30-15-10-14(25)11-16(12-15)34-28-8-9-29-34;1-24(2,3)37-23(36)32-18-7-5-4-6-17(18)31-22-27-13-15(20(26)35)21(33-22)30-14-8-9-16(25)19(12-14)34-28-10-11-29-34;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-13,18-19H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33);8-13,17-18H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33);2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t18-,19+;17-,18+;;8-,9+/m11.1/s1.

What are the key properties of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 1686.62 g/mol, XLogP of 11.22, 20 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[3-bromo-5-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 157377912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).