tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride

C59H80Cl2F6N12O4 — CID 167649917

About tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride

tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride (PubChem CID 167649917) has the molecular formula C59H80Cl2F6N12O4 and a molecular weight of 1206.26 g/mol. Its IUPAC name is tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride
• PubChem CID: 167649917
• Molecular Formula: C59H80Cl2F6N12O4
• Molecular Weight: 1206.26 g/mol
• Exact Mass: 1204.57
• IUPAC Name: tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride
• SMILES: C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.Cl.Cl
• InChI: InChI=1S/C32H43F3N6O3.C27H35F3N6O.2ClH/c1-21(17-32(33,34)35)37-29-36-18-26-27(20-41(28(26)38-29)24-9-11-25(42)12-10-24)23-7-5-22(6-8-23)19-39-13-15-40(16-14-39)30(43)44-31(2,3)4;1-18(14-27(28,29)30)33-26-32-15-23-24(17-36(25(23)34-26)21-6-8-22(37)9-7-21)20-4-2-19(3-5-20)16-35-12-10-31-11-13-35;;/h5-8,18,20-21,24-25,42H,9-17,19H2,1-4H3,(H,36,37,38);2-5,15,17-18,21-22,31,37H,6-14,16H2,1H3,(H,32,33,34);2*1H/t21-,24?,25?;18-,21?,22?;;/m00../s1
• InChIKey: DIJMRXTUVORGFF-GUBYOUPYSA-N
• XLogP: 11.96
• TPSA: 173.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.26
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride?

The IUPAC name of tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride (CID 167649917) is tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride.

What is the SMILES notation for tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride?

The canonical SMILES for tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.Cl.Cl.

What is the InChIKey of tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride?

The InChIKey is DIJMRXTUVORGFF-GUBYOUPYSA-N. The full InChI is InChI=1S/C32H43F3N6O3.C27H35F3N6O.2ClH/c1-21(17-32(33,34)35)37-29-36-18-26-27(20-41(28(26)38-29)24-9-11-25(42)12-10-24)23-7-5-22(6-8-23)19-39-13-15-40(16-14-39)30(43)44-31(2,3)4;1-18(14-27(28,29)30)33-26-32-15-23-24(17-36(25(23)34-26)21-6-8-22(37)9-7-21)20-4-2-19(3-5-20)16-35-12-10-31-11-13-35;;/h5-8,18,20-21,24-25,42H,9-17,19H2,1-4H3,(H,36,37,38);2-5,15,17-18,21-22,31,37H,6-14,16H2,1H3,(H,32,33,34);2*1H/t21-,24?,25?;18-,21?,22?;;/m00../s1.

What are the key properties of tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride?

tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 1206.26 g/mol, XLogP of 11.96, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 167649917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).