tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride

C57H68Cl3FN12O7S2 — CID 159343521

About tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride (PubChem CID 159343521) has the molecular formula C57H68Cl3FN12O7S2 and a molecular weight of 1223.75 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride
• PubChem CID: 159343521
• Molecular Formula: C57H68Cl3FN12O7S2
• Molecular Weight: 1223.75 g/mol
• Exact Mass: 1221.39
• IUPAC Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1nc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cs1.CC(C)(C)OC(=O)Nc1nc(C(=O)O)cs1.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.[2H]CF
• InChI: InChI=1S/C28H31ClN6O3S.C19H21ClN4.C9H12N2O4S.CH3F.ClH/c1-28(2,3)38-27(37)35-26-33-22(15-39-26)24(36)31-17-8-6-9-18(13-17)32-25-30-14-21(29)23(34-25)20-12-11-16-7-4-5-10-19(16)20;20-17-11-22-19(23-14-6-3-5-13(21)10-14)24-18(17)16-9-8-12-4-1-2-7-15(12)16;1-9(2,3)15-8(14)11-7-10-5(4-16-7)6(12)13;1-2;/h4-5,7,10,12,14-15,17-18H,6,8-9,11,13H2,1-3H3,(H,31,36)(H,30,32,34)(H,33,35,37);1-2,4,7,9,11,13-14H,3,5-6,8,10,21H2,(H,22,23,24);4H,1-3H3,(H,12,13)(H,10,11,14);1H3;1H/t17-,18+;13-,14+;;;/m00.../s1/i;;;1D
• InChIKey: IKUYFSALGIUGSG-FGCXXUKTSA-N
• XLogP: 13.07
• TPSA: 270.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.75
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride (CID 159343521) is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)Nc1nc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cs1.CC(C)(C)OC(=O)Nc1nc(C(=O)O)cs1.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.[2H]CF.

What is the InChIKey of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The InChIKey is IKUYFSALGIUGSG-FGCXXUKTSA-N. The full InChI is InChI=1S/C28H31ClN6O3S.C19H21ClN4.C9H12N2O4S.CH3F.ClH/c1-28(2,3)38-27(37)35-26-33-22(15-39-26)24(36)31-17-8-6-9-18(13-17)32-25-30-14-21(29)23(34-25)20-12-11-16-7-4-5-10-19(16)20;20-17-11-22-19(23-14-6-3-5-13(21)10-14)24-18(17)16-9-8-12-4-1-2-7-15(12)16;1-9(2,3)15-8(14)11-7-10-5(4-16-7)6(12)13;1-2;/h4-5,7,10,12,14-15,17-18H,6,8-9,11,13H2,1-3H3,(H,31,36)(H,30,32,34)(H,33,35,37);1-2,4,7,9,11,13-14H,3,5-6,8,10,21H2,(H,22,23,24);4H,1-3H3,(H,12,13)(H,10,11,14);1H3;1H/t17-,18+;13-,14+;;;/m00.../s1/i;;;1D;.

What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride?

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride has a molecular weight of 1223.75 g/mol, XLogP of 13.07, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159343521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).