2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine

C47H75N21O5 — CID 157125713

IUPAC2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N=[N+]=[N-].[N-]=[N+]=N[C@H]1CCCC[C@H]1N.[N-]=[N+]=N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C19H21N11O.C11H20N4O2.C11H22N2O2.C6H12N4/c20-17(31)14-11-22-19(26-15-6-1-2-7-16(15)28-29-21)27-18(14)25-12-4-3-5-13(10-12)30-23-8-9-24-30;1-11(2,3)17-10(16)13-8-6-4-5-7-9(8)14-15-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;7-5-3-1-2-4-6(5)9-10-8/h3-5,8-11,15-16H,1-2,6-7H2,(H2,20,31)(H2,22,25,26,27);8-9H,4-7H2,1-3H3,(H,13,16);8-9H,4-7,12H2,1-3H3,(H,13,14);5-6H,1-4,7H2/t15-,16+;2*8-,9+;5-,6+/m1101/s1
InChIKeyAIMDLGVJPBCUQP-HVKIEQTESA-N
MW1014.26 g/mol
LogP9.41
Rot. Bonds11

About 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine

2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine (PubChem CID 157125713) has the molecular formula C47H75N21O5 and a molecular weight of 1014.26 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine.

Molecular Properties

Compound Name2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine
PubChem CID157125713
Molecular FormulaC47H75N21O5
Molecular Weight1014.26 g/mol
Exact Mass1013.63
IUPAC Name2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N=[N+]=[N-].[N-]=[N+]=N[C@H]1CCCC[C@H]1N.[N-]=[N+]=N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C19H21N11O.C11H20N4O2.C11H22N2O2.C6H12N4/c20-17(31)14-11-22-19(26-15-6-1-2-7-16(15)28-29-21)27-18(14)25-12-4-3-5-13(10-12)30-23-8-9-24-30;1-11(2,3)17-10(16)13-8-6-4-5-7-9(8)14-15-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;7-5-3-1-2-4-6(5)9-10-8/h3-5,8-11,15-16H,1-2,6-7H2,(H2,20,31)(H2,22,25,26,27);8-9H,4-7H2,1-3H3,(H,13,16);8-9H,4-7,12H2,1-3H3,(H,13,14);5-6H,1-4,7H2/t15-,16+;2*8-,9+;5-,6+/m1101/s1
InChIKeyAIMDLGVJPBCUQP-HVKIEQTESA-N
XLogP9.41
TPSA398.62 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001014.26
LogP ≤ 59.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine?
The IUPAC name of 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine (CID 157125713) is 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine.
What is the SMILES notation for 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine?
The canonical SMILES for 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N=[N+]=[N-].[N-]=[N+]=N[C@H]1CCCC[C@H]1N.[N-]=[N+]=N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.
What is the InChIKey of 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine?
The InChIKey is AIMDLGVJPBCUQP-HVKIEQTESA-N. The full InChI is InChI=1S/C19H21N11O.C11H20N4O2.C11H22N2O2.C6H12N4/c20-17(31)14-11-22-19(26-15-6-1-2-7-16(15)28-29-21)27-18(14)25-12-4-3-5-13(10-12)30-23-8-9-24-30;1-11(2,3)17-10(16)13-8-6-4-5-7-9(8)14-15-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;7-5-3-1-2-4-6(5)9-10-8/h3-5,8-11,15-16H,1-2,6-7H2,(H2,20,31)(H2,22,25,26,27);8-9H,4-7H2,1-3H3,(H,13,16);8-9H,4-7,12H2,1-3H3,(H,13,14);5-6H,1-4,7H2/t15-,16+;2*8-,9+;5-,6+/m1101/s1.
What are the key properties of 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine?
2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine has a molecular weight of 1014.26 g/mol, XLogP of 9.41, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-azidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-azidocyclohexyl]carbamate;cis-(1R,2S)-2-azidocyclohexan-1-amine is sourced from PubChem (CID 157125713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).