tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H36N6O2S — CID 167461139

About tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167461139) has the molecular formula C31H36N6O2S and a molecular weight of 556.74 g/mol. Its IUPAC name is tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 167461139
• Molecular Formula: C31H36N6O2S
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.26
• IUPAC Name: tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC=C(C2CCC(n3cc(-c4nc(Cc5ccccc5)cs4)c4c(N)ncnc43)C2)C1
• InChI: InChI=1S/C31H36N6O2S/c1-31(2,3)39-30(38)36-13-7-10-22(16-36)21-11-12-24(15-21)37-17-25(26-27(32)33-19-34-28(26)37)29-35-23(18-40-29)14-20-8-5-4-6-9-20/h4-6,8-10,17-19,21,24H,7,11-16H2,1-3H3,(H2,32,33,34)
• InChIKey: VZMXNWSXGQQCPN-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167461139) is tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(C2CCC(n3cc(-c4nc(Cc5ccccc5)cs4)c4c(N)ncnc43)C2)C1.

What is the InChIKey of tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VZMXNWSXGQQCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2S/c1-31(2,3)39-30(38)36-13-7-10-22(16-36)21-11-12-24(15-21)37-17-25(26-27(32)33-19-34-28(26)37)29-35-23(18-40-29)14-20-8-5-4-6-9-20/h4-6,8-10,17-19,21,24H,7,11-16H2,1-3H3,(H2,32,33,34).

What are the key properties of tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 556.74 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167461139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).