tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate

C28H37ClN6O2 — CID 90412827

About tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 90412827) has the molecular formula C28H37ClN6O2 and a molecular weight of 525.10 g/mol. Its IUPAC name is tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 90412827
• Molecular Formula: C28H37ClN6O2
• Molecular Weight: 525.10 g/mol
• Exact Mass: 524.27
• IUPAC Name: tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CN1CCC(c2cc3c(-c4nc(NCC5CCN(C(=O)OC(C)(C)C)C5)ccc4Cl)ccnc3[nH]2)CC1
• InChI: InChI=1S/C28H37ClN6O2/c1-28(2,3)37-27(36)35-14-8-18(17-35)16-31-24-6-5-22(29)25(33-24)20-7-11-30-26-21(20)15-23(32-26)19-9-12-34(4)13-10-19/h5-7,11,15,18-19H,8-10,12-14,16-17H2,1-4H3,(H,30,32)(H,31,33)
• InChIKey: BTFNSJFKHYPZFL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.10
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate (CID 90412827) is tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate is CN1CCC(c2cc3c(-c4nc(NCC5CCN(C(=O)OC(C)(C)C)C5)ccc4Cl)ccnc3[nH]2)CC1.

What is the InChIKey of tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is BTFNSJFKHYPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O2/c1-28(2,3)37-27(36)35-14-8-18(17-35)16-31-24-6-5-22(29)25(33-24)20-7-11-30-26-21(20)15-23(32-26)19-9-12-34(4)13-10-19/h5-7,11,15,18-19H,8-10,12-14,16-17H2,1-4H3,(H,30,32)(H,31,33).

What are the key properties of tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 525.10 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90412827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).