tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate

C33H46N6O3 — CID 159680200

About tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 159680200) has the molecular formula C33H46N6O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 159680200
• Molecular Formula: C33H46N6O3
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.36
• IUPAC Name: tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(=O)CC3)c2n1
• InChI: InChI=1S/C33H46N6O3/c1-6-7-23(2)35-31-34-20-28-29(22-39(30(28)36-31)26-12-14-27(40)15-13-26)25-10-8-24(9-11-25)21-37-16-18-38(19-17-37)32(41)42-33(3,4)5/h8-11,20,22-23,26H,6-7,12-19,21H2,1-5H3,(H,34,35,36)/t23-/m0/s1
• InChIKey: MVCPCLCQKZRPMS-QHCPKHFHSA-N
• XLogP: 6.44
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 159680200) is tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate is CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(=O)CC3)c2n1.

What is the InChIKey of tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is MVCPCLCQKZRPMS-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H46N6O3/c1-6-7-23(2)35-31-34-20-28-29(22-39(30(28)36-31)26-12-14-27(40)15-13-26)25-10-8-24(9-11-25)21-37-16-18-38(19-17-37)32(41)42-33(3,4)5/h8-11,20,22-23,26H,6-7,12-19,21H2,1-5H3,(H,34,35,36)/t23-/m0/s1.

What are the key properties of tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 574.77 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 159680200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).