tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate

C35H48F3N7O3 — CID 147083951

About tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 147083951) has the molecular formula C35H48F3N7O3 and a molecular weight of 671.81 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 147083951
• Molecular Formula: C35H48F3N7O3
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.38
• IUPAC Name: tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1
• InChI: InChI=1S/C35H48F3N7O3/c1-34(2,3)48-33(47)44-15-12-27(22-44)43-18-16-42(17-19-43)21-24-4-6-25(7-5-24)30-23-45(26-8-10-28(46)11-9-26)31-29(30)20-40-32(41-31)39-14-13-35(36,37)38/h4-7,20,23,26-28,46H,8-19,21-22H2,1-3H3,(H,39,40,41)
• InChIKey: BHLXOLJLZVKYOK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 98.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate (CID 147083951) is tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1.

What is the InChIKey of tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is BHLXOLJLZVKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F3N7O3/c1-34(2,3)48-33(47)44-15-12-27(22-44)43-18-16-42(17-19-43)21-24-4-6-25(7-5-24)30-23-45(26-8-10-28(46)11-9-26)31-29(30)20-40-32(41-31)39-14-13-35(36,37)38/h4-7,20,23,26-28,46H,8-19,21-22H2,1-3H3,(H,39,40,41).

What are the key properties of tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 671.81 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 147083951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).