tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane

C27H39N9O2 — CID 144886017

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

tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane (PubChem CID 144886017) has the molecular formula C27H39N9O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane
• PubChem CID: 144886017
• Molecular Formula: C27H39N9O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.32
• IUPAC Name: tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane
• SMILES: CC.Cc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCN(C(=O)OC(C)(C)C)C(C)C2)c1C#N
• InChI: InChI=1S/C25H33N9O2.C2H6/c1-15-14-33(9-10-34(15)24(35)36-25(3,4)5)21-11-20-18(7-8-32(20)6)30-19(21)13-28-22-17(12-26)16(2)29-23(27)31-22;1-2/h7-8,11,15H,9-10,13-14H2,1-6H3,(H3,27,28,29,31);1-2H3
• InChIKey: NLLKHSYWFGRCPM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 138.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane (CID 144886017) is tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane.

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

The canonical SMILES for tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane is CC.Cc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCN(C(=O)OC(C)(C)C)C(C)C2)c1C#N.

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

The InChIKey is NLLKHSYWFGRCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O2.C2H6/c1-15-14-33(9-10-34(15)24(35)36-25(3,4)5)21-11-20-18(7-8-32(20)6)30-19(21)13-28-22-17(12-26)16(2)29-23(27)31-22;1-2/h7-8,11,15H,9-10,13-14H2,1-6H3,(H3,27,28,29,31);1-2H3.

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

tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane has a molecular weight of 521.67 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]methyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 144886017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).