tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate

C31H41N7O4 — CID 134283092

About tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 134283092) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 134283092
• Molecular Formula: C31H41N7O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.32
• IUPAC Name: tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NC(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)c12
• InChI: InChI=1S/C31H41N7O4/c1-20-7-5-6-8-23(20)27(40)24-17-32-28-26(24)29(34-19-33-28)36-22-11-9-21(10-12-22)35-25(39)18-37-13-15-38(16-14-37)30(41)42-31(2,3)4/h5-8,17,19,21-22H,9-16,18H2,1-4H3,(H,35,39)(H2,32,33,34,36)
• InChIKey: IXBDQMMYTLKSHB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 134283092) is tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NC(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)c12.

What is the InChIKey of tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is IXBDQMMYTLKSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-20-7-5-6-8-23(20)27(40)24-17-32-28-26(24)29(34-19-33-28)36-22-11-9-21(10-12-22)35-25(39)18-37-13-15-38(16-14-37)30(41)42-31(2,3)4/h5-8,17,19,21-22H,9-16,18H2,1-4H3,(H,35,39)(H2,32,33,34,36).

What are the key properties of tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 134283092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).