tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C64H73Cl2F5N10O7 — CID 159537845

About tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 159537845) has the molecular formula C64H73Cl2F5N10O7 and a molecular weight of 1261.25 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
• PubChem CID: 159537845
• Molecular Formula: C64H73Cl2F5N10O7
• Molecular Weight: 1261.25 g/mol
• Exact Mass: 1259.50
• IUPAC Name: tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
• SMILES: C.CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1.[2H]CF
• InChI: InChI=1S/C31H32ClF2N5O3.C19H19ClF2N4.C12H15NO4.CH3F.CH4/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24;20-16-10-24-18(25-13-7-12(23)8-19(21,22)9-13)26-17(16)15-6-5-11-3-1-2-4-14(11)15;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2;/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39);1-4,6,10,12-13H,5,7-9,23H2,(H,24,25,26);4-7H,1-3H3,(H,13,16)(H,14,15);1H3;1H4/i;;;1D
• InChIKey: MDUZMRZZXUJHCV-JLMMQWLNSA-N
• XLogP: 14.86
• TPSA: 244.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1261.25
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

The IUPAC name of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 159537845) is tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

What is the SMILES notation for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

The canonical SMILES for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is C.CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1.[2H]CF.

What is the InChIKey of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

The InChIKey is MDUZMRZZXUJHCV-JLMMQWLNSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3.C19H19ClF2N4.C12H15NO4.CH3F.CH4/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24;20-16-10-24-18(25-13-7-12(23)8-19(21,22)9-13)26-17(16)15-6-5-11-3-1-2-4-14(11)15;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2;/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39);1-4,6,10,12-13H,5,7-9,23H2,(H,24,25,26);4-7H,1-3H3,(H,13,16)(H,14,15);1H3;1H4/i;;;1D;.

What are the key properties of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 1261.25 g/mol, XLogP of 14.86, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 159537845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).