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

C26H35N9O2 — CID 118214760

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

tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 118214760) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118214760
• Molecular Formula: C26H35N9O2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.29
• IUPAC Name: tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2NC2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
• InChI: InChI=1S/C26H35N9O2/c1-15-18(14-27)23(33-24(28)30-15)29-16(2)22-20(13-21-19(32-22)9-10-34(21)6)31-17-7-11-35(12-8-17)25(36)37-26(3,4)5/h9-10,13,16-17,31H,7-8,11-12H2,1-6H3,(H3,28,29,30,33)/t16-/m0/s1
• InChIKey: RXYZAROUMHLEID-INIZCTEOSA-N
• XLogP: 4.11
• TPSA: 147.01 Ų
• H-Bond Donors: 3
• 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	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate (CID 118214760) is tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate is Cc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2NC2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.

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

The InChIKey is RXYZAROUMHLEID-INIZCTEOSA-N. The full InChI is InChI=1S/C26H35N9O2/c1-15-18(14-27)23(33-24(28)30-15)29-16(2)22-20(13-21-19(32-22)9-10-34(21)6)31-17-7-11-35(12-8-17)25(36)37-26(3,4)5/h9-10,13,16-17,31H,7-8,11-12H2,1-6H3,(H3,28,29,30,33)/t16-/m0/s1.

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

tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 505.63 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118214760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).