tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid

C53H67Cl2F3N12O6 — CID 161297894

About tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid

tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 161297894) has the molecular formula C53H67Cl2F3N12O6 and a molecular weight of 1096.10 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 161297894
• Molecular Formula: C53H67Cl2F3N12O6
• Molecular Weight: 1096.10 g/mol
• Exact Mass: 1094.46
• IUPAC Name: tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.O=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
• InChI: InChI=1S/C28H37ClN6O3.C23H29ClN6O.C2HF3O2/c1-27(2,3)38-26(36)35-13-11-34(12-14-35)18-28(37)10-6-7-19(15-28)32-25-31-17-22(29)24(33-25)21-16-30-23-9-5-4-8-20(21)23;24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;3-2(4,5)1(6)7/h4-5,8-9,16-17,19,30,37H,6-7,10-15,18H2,1-3H3,(H,31,32,33);1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);(H,6,7)/t19-,28?;16-,23?;/m11./s1
• InChIKey: CIKDWORPUIJZPR-BWOPZRPASA-N
• XLogP: 8.82
• TPSA: 233.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.10
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid (CID 161297894) is tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.O=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.

What is the InChIKey of tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is CIKDWORPUIJZPR-BWOPZRPASA-N. The full InChI is InChI=1S/C28H37ClN6O3.C23H29ClN6O.C2HF3O2/c1-27(2,3)38-26(36)35-13-11-34(12-14-35)18-28(37)10-6-7-19(15-28)32-25-31-17-22(29)24(33-25)21-16-30-23-9-5-4-8-20(21)23;24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;3-2(4,5)1(6)7/h4-5,8-9,16-17,19,30,37H,6-7,10-15,18H2,1-3H3,(H,31,32,33);1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);(H,6,7)/t19-,28?;16-,23?;/m11./s1.

What are the key properties of tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 1096.10 g/mol, XLogP of 8.82, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161297894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).