tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate

C26H35N9O2 — CID 123305761

About tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 123305761) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
• PubChem CID: 123305761
• Molecular Formula: C26H35N9O2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.29
• IUPAC Name: tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
• SMILES: CCC(Nc1nc(N)nc(C)c1C#N)c1nc2ccn(C)c2cc1N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H35N9O2/c1-7-18(31-23-17(15-27)16(2)29-24(28)32-23)22-21(14-20-19(30-22)8-9-33(20)6)34-10-12-35(13-11-34)25(36)37-26(3,4)5/h8-9,14,18H,7,10-13H2,1-6H3,(H3,28,29,31,32)
• InChIKey: MLTLRFGQSRFYEH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 138.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate (CID 123305761) is tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate is CCC(Nc1nc(N)nc(C)c1C#N)c1nc2ccn(C)c2cc1N1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is MLTLRFGQSRFYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2/c1-7-18(31-23-17(15-27)16(2)29-24(28)32-23)22-21(14-20-19(30-22)8-9-33(20)6)34-10-12-35(13-11-34)25(36)37-26(3,4)5/h8-9,14,18H,7,10-13H2,1-6H3,(H3,28,29,31,32).

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

tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 505.63 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123305761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).