tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine

C59H60BrCl2F6N9O2 — CID 157068331

About tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine

tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (PubChem CID 157068331) has the molecular formula C59H60BrCl2F6N9O2 and a molecular weight of 1191.99 g/mol. Its IUPAC name is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
• PubChem CID: 157068331
• Molecular Formula: C59H60BrCl2F6N9O2
• Molecular Weight: 1191.99 g/mol
• Exact Mass: 1189.33
• IUPAC Name: tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
• SMILES: CC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1.FC(F)(F)[C@H](N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(Br)cc1
• InChI: InChI=1S/C32H35ClF3N5O2.C27H25BrClF3N4/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25;28-18-11-8-17(9-12-18)25(27(30,31)32)34-19-5-3-6-20(14-19)35-26-33-15-23(29)24(36-26)22-13-10-16-4-1-2-7-21(16)22/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41);1-2,4,7-9,11-13,15,19-20,25,34H,3,5-6,10,14H2,(H,33,35,36)/t22-,23+,28+;19-,20+,25+/m00/s1
• InChIKey: ACDFLSKNOLOGQO-GDJAFLIVSA-N
• XLogP: 15.58
• TPSA: 138.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.99
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (CID 157068331) is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

What is the SMILES notation for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The canonical SMILES for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is CC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1.FC(F)(F)[C@H](N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(Br)cc1.

What is the InChIKey of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The InChIKey is ACDFLSKNOLOGQO-GDJAFLIVSA-N. The full InChI is InChI=1S/C32H35ClF3N5O2.C27H25BrClF3N4/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25;28-18-11-8-17(9-12-18)25(27(30,31)32)34-19-5-3-6-20(14-19)35-26-33-15-23(29)24(36-26)22-13-10-16-4-1-2-7-21(16)22/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41);1-2,4,7-9,11-13,15,19-20,25,34H,3,5-6,10,14H2,(H,33,35,36)/t22-,23+,28+;19-,20+,25+/m00/s1.

What are the key properties of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine has a molecular weight of 1191.99 g/mol, XLogP of 15.58, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 157068331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).