2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)

C98H113ClIN39O8S3 — CID 160678122

About 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)

2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline) (PubChem CID 160678122) has the molecular formula C98H113ClIN39O8S3 and a molecular weight of 2223.80 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline).

Molecular Properties

• Compound Name: 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)
• PubChem CID: 160678122
• Molecular Formula: C98H113ClIN39O8S3
• Molecular Weight: 2223.80 g/mol
• Exact Mass: 2221.75
• IUPAC Name: 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1cccc(-n2nccn2)c1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.NC(=O)c1cnc(N[C@H]2CCCC[C@H]2N)nc1Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2ccnn2)c1.Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2nccn2)c1.Nc1cccc(I)c1
• InChI: InChI=1S/C19H23N9O.C16H16N6O2S.C14H13N7OS.C11H22N2O2.C8H9ClN2O2S.3C8H8N4.C6H6IN/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-3-24-15(23)13-10-17-16(25-2)21-14(13)20-11-5-4-6-12(9-11)22-18-7-8-19-22;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;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-3-8(6-7)12-5-4-10-11-12;2*9-7-2-1-3-8(6-7)12-10-4-5-11-12;7-5-2-1-3-6(8)4-5/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);4-10H,3H2,1-2H3,(H,17,20,21);2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);4H,3H2,1-2H3;3*1-6H,9H2;1-4H,8H2/t15-,16+;;;8-,9+;;;;;/m1..0...../s1
• InChIKey: RNUCZDSBGWGSIF-KZWNDODVSA-N
• XLogP: 14.13
• TPSA: 668.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 47
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2223.80
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)?

The IUPAC name of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline) (CID 160678122) is 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline).

What is the SMILES notation for 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)?

The canonical SMILES for 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline) is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1cccc(-n2nccn2)c1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.NC(=O)c1cnc(N[C@H]2CCCC[C@H]2N)nc1Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2ccnn2)c1.Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2nccn2)c1.Nc1cccc(I)c1.

What is the InChIKey of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)?

The InChIKey is RNUCZDSBGWGSIF-KZWNDODVSA-N. The full InChI is InChI=1S/C19H23N9O.C16H16N6O2S.C14H13N7OS.C11H22N2O2.C8H9ClN2O2S.3C8H8N4.C6H6IN/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-3-24-15(23)13-10-17-16(25-2)21-14(13)20-11-5-4-6-12(9-11)22-18-7-8-19-22;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;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-3-8(6-7)12-5-4-10-11-12;2*9-7-2-1-3-8(6-7)12-10-4-5-11-12;7-5-2-1-3-6(8)4-5/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);4-10H,3H2,1-2H3,(H,17,20,21);2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);4H,3H2,1-2H3;3*1-6H,9H2;1-4H,8H2/t15-,16+;;;8-,9+;;;;;/m1..0...../s1.

What are the key properties of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline)?

2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline) has a molecular weight of 2223.80 g/mol, XLogP of 14.13, 24 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2S)-2-aminocyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;3-iodoaniline;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-1-yl)aniline;bis(3-(triazol-2-yl)aniline) is sourced from PubChem (CID 160678122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).