tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane

C33H60N10O2 — CID 144886010

About tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane (PubChem CID 144886010) has the molecular formula C33H60N10O2 and a molecular weight of 628.91 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane
• PubChem CID: 144886010
• Molecular Formula: C33H60N10O2
• Molecular Weight: 628.91 g/mol
• Exact Mass: 628.49
• IUPAC Name: tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane
• SMILES: CC.CC.CC.CC.CC.Cn1ccc2nc(CNc3nc(N)nc(N)c3C#N)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
• InChI: InChI=1S/C23H30N10O2.5C2H6/c1-23(2,3)35-22(34)33-9-7-32(8-10-33)18-11-17-15(5-6-31(17)4)28-16(18)13-27-20-14(12-24)19(25)29-21(26)30-20;5*1-2/h5-6,11H,7-10,13H2,1-4H3,(H5,25,26,27,29,30);5*1-2H3
• InChIKey: APHWXDBAFIJOCQ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 164.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.91
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane (CID 144886010) is tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane is CC.CC.CC.CC.CC.Cn1ccc2nc(CNc3nc(N)nc(N)c3C#N)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21.

What is the InChIKey of tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane?

The InChIKey is APHWXDBAFIJOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O2.5C2H6/c1-23(2,3)35-22(34)33-9-7-32(8-10-33)18-11-17-15(5-6-31(17)4)28-16(18)13-27-20-14(12-24)19(25)29-21(26)30-20;5*1-2/h5-6,11H,7-10,13H2,1-4H3,(H5,25,26,27,29,30);5*1-2H3.

What are the key properties of tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane?

tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane has a molecular weight of 628.91 g/mol, XLogP of 7.20, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 144886010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).