2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid

C63H81Cl2F3N22O8S2 — CID 159942410

About 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid

2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159942410) has the molecular formula C63H81Cl2F3N22O8S2 and a molecular weight of 1466.52 g/mol. Its IUPAC name is 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 159942410
• Molecular Formula: C63H81Cl2F3N22O8S2
• Molecular Weight: 1466.52 g/mol
• Exact Mass: 1464.54
• IUPAC Name: 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCN)CCC3(C)N=N3)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)OC(C)(C)C)CCC3(C)N=N3)CC2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H44ClN11O4S.C28H36ClN11O2S.C2HF3O2/c1-21-8-7-9-23(34)28(21)40-29(47)24-19-36-30(50-24)39-25-18-26(38-22(2)37-25)44-16-14-43(15-17-44)20-27(46)45(12-10-33(6)41-42-33)13-11-35-31(48)49-32(3,4)5;1-18-5-4-6-20(29)25(18)35-26(42)21-16-31-27(43-21)34-22-15-23(33-19(2)32-22)39-13-11-38(12-14-39)17-24(41)40(10-8-30)9-7-28(3)36-37-28;3-2(4,5)1(6)7/h7-9,18-19H,10-17,20H2,1-6H3,(H,35,48)(H,40,47)(H,36,37,38,39);4-6,15-16H,7-14,17,30H2,1-3H3,(H,35,42)(H,31,32,33,34);(H,6,7)
• InChIKey: GIUDBYIKWSQYCF-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 364.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1466.52
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid (CID 159942410) is 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCN)CCC3(C)N=N3)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)OC(C)(C)C)CCC3(C)N=N3)CC2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is GIUDBYIKWSQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN11O4S.C28H36ClN11O2S.C2HF3O2/c1-21-8-7-9-23(34)28(21)40-29(47)24-19-36-30(50-24)39-25-18-26(38-22(2)37-25)44-16-14-43(15-17-44)20-27(46)45(12-10-33(6)41-42-33)13-11-35-31(48)49-32(3,4)5;1-18-5-4-6-20(29)25(18)35-26(42)21-16-31-27(43-21)34-22-15-23(33-19(2)32-22)39-13-11-38(12-14-39)17-24(41)40(10-8-30)9-7-28(3)36-37-28;3-2(4,5)1(6)7/h7-9,18-19H,10-17,20H2,1-6H3,(H,35,48)(H,40,47)(H,36,37,38,39);4-6,15-16H,7-14,17,30H2,1-3H3,(H,35,42)(H,31,32,33,34);(H,6,7).

What are the key properties of 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?

2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1466.52 g/mol, XLogP of 9.56, 25 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[2-[2-aminoethyl-[2-(3-methyldiazirin-3-yl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;tert-butyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[2-(3-methyldiazirin-3-yl)ethyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159942410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).