2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine

C53H78F6N20O4S — CID 159712646

About 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine

2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine (PubChem CID 159712646) has the molecular formula C53H78F6N20O4S and a molecular weight of 1205.40 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine
• PubChem CID: 159712646
• Molecular Formula: C53H78F6N20O4S
• Molecular Weight: 1205.40 g/mol
• Exact Mass: 1204.61
• IUPAC Name: 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine
• SMILES: C.C.C.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.NC(=O)c1cnc(N[C@H]2CCCC(F)(F)[C@H]2N)nc1Nc1cccc(-n2nccn2)c1.N[C@H]1CCCC(F)(F)[C@H]1N
• InChI: InChI=1S/C19H21F2N9O.C14H13N7OS.C11H20F2N2O2.C6H12F2N2.3CH4/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30;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;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;7-6(8)3-1-2-4(9)5(6)10;;;/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29);2-8H,1H3,(H2,15,22)(H,16,19,20);7-8H,4-6,14H2,1-3H3,(H,15,16);4-5H,1-3,9-10H2;3*1H4/t14-,15-;;7-,8-;4-,5-;;;/m0.00.../s1
• InChIKey: MZAOXELEOIHECA-VGPDFHFISA-N
• XLogP: 7.84
• TPSA: 377.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1205.40
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine?

The IUPAC name of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine (CID 159712646) is 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine.

What is the SMILES notation for 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine?

The canonical SMILES for 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine is C.C.C.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.NC(=O)c1cnc(N[C@H]2CCCC(F)(F)[C@H]2N)nc1Nc1cccc(-n2nccn2)c1.N[C@H]1CCCC(F)(F)[C@H]1N.

What is the InChIKey of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine?

The InChIKey is MZAOXELEOIHECA-VGPDFHFISA-N. The full InChI is InChI=1S/C19H21F2N9O.C14H13N7OS.C11H20F2N2O2.C6H12F2N2.3CH4/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30;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;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;7-6(8)3-1-2-4(9)5(6)10;;;/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29);2-8H,1H3,(H2,15,22)(H,16,19,20);7-8H,4-6,14H2,1-3H3,(H,15,16);4-5H,1-3,9-10H2;3*1H4/t14-,15-;;7-,8-;4-,5-;;;/m0.00.../s1.

What are the key properties of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine?

2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine has a molecular weight of 1205.40 g/mol, XLogP of 7.84, 12 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine is sourced from PubChem (CID 159712646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).