tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H34ClN7O2 — CID 58893514

About tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58893514) has the molecular formula C27H34ClN7O2 and a molecular weight of 524.07 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58893514
• Molecular Formula: C27H34ClN7O2
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.25
• IUPAC Name: tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CN1CCN(c2cc(Nc3ccnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)cc(Cl)n2)CC1
• InChI: InChI=1S/C27H34ClN7O2/c1-27(2,3)37-26(36)35-9-6-18(7-10-35)22-17-20-21(5-8-29-25(20)31-22)30-19-15-23(28)32-24(16-19)34-13-11-33(4)12-14-34/h5-6,8,15-17H,7,9-14H2,1-4H3,(H2,29,30,31,32)
• InChIKey: PNWTWTPIBQDDRC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.07
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58893514) is tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCN(c2cc(Nc3ccnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)cc(Cl)n2)CC1.

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

The InChIKey is PNWTWTPIBQDDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O2/c1-27(2,3)37-26(36)35-9-6-18(7-10-35)22-17-20-21(5-8-29-25(20)31-22)30-19-15-23(28)32-24(16-19)34-13-11-33(4)12-14-34/h5-6,8,15-17H,7,9-14H2,1-4H3,(H2,29,30,31,32).

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

tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 524.07 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58893514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).