tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H33ClN8O2 — CID 58709795

About tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58709795) has the molecular formula C26H33ClN8O2 and a molecular weight of 525.06 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-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]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58709795
• Molecular Formula: C26H33ClN8O2
• Molecular Weight: 525.06 g/mol
• Exact Mass: 524.24
• IUPAC Name: tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CN1CCN(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)cc(Cl)n2)CC1
• InChI: InChI=1S/C26H33ClN8O2/c1-26(2,3)37-25(36)35-7-5-17(6-8-35)20-15-19-23(28-16-29-24(19)31-20)30-18-13-21(27)32-22(14-18)34-11-9-33(4)10-12-34/h5,13-16H,6-12H2,1-4H3,(H2,28,29,30,31,32)
• InChIKey: BNJLBMLLIPABAC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.06
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-7H-pyrrolo[2,3-d]pyrimidin-6-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]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58709795) is tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-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]-7H-pyrrolo[2,3-d]pyrimidin-6-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]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCN(c2cc(Nc3ncnc4[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]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BNJLBMLLIPABAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O2/c1-26(2,3)37-25(36)35-7-5-17(6-8-35)20-15-19-23(28-16-29-24(19)31-20)30-18-13-21(27)32-22(14-18)34-11-9-33(4)10-12-34/h5,13-16H,6-12H2,1-4H3,(H2,28,29,30,31,32).

What are the key properties of tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 525.06 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58709795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).