tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate

C34H39ClN6O3 — CID 67259029

About tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate (PubChem CID 67259029) has the molecular formula C34H39ClN6O3 and a molecular weight of 615.18 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate
• PubChem CID: 67259029
• Molecular Formula: C34H39ClN6O3
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.28
• IUPAC Name: tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate
• SMILES: CN1CCN(c2ccc(-c3c(-c4ccc(C(=O)NC5CN(C(=O)OC(C)(C)C)C5)cc4)c4c(Cl)ccnc4n3C)cc2)CC1
• InChI: InChI=1S/C34H39ClN6O3/c1-34(2,3)44-33(43)41-20-25(21-41)37-32(42)24-8-6-22(7-9-24)28-29-27(35)14-15-36-31(29)39(5)30(28)23-10-12-26(13-11-23)40-18-16-38(4)17-19-40/h6-15,25H,16-21H2,1-5H3,(H,37,42)
• InChIKey: INPRPZHDFGNJSM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate (CID 67259029) is tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate is CN1CCN(c2ccc(-c3c(-c4ccc(C(=O)NC5CN(C(=O)OC(C)(C)C)C5)cc4)c4c(Cl)ccnc4n3C)cc2)CC1.

What is the InChIKey of tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate?

The InChIKey is INPRPZHDFGNJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O3/c1-34(2,3)44-33(43)41-20-25(21-41)37-32(42)24-8-6-22(7-9-24)28-29-27(35)14-15-36-31(29)39(5)30(28)23-10-12-26(13-11-23)40-18-16-38(4)17-19-40/h6-15,25H,16-21H2,1-5H3,(H,37,42).

What are the key properties of tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate has a molecular weight of 615.18 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 67259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).