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

C26H28N6O3S — CID 58709960

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

tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58709960) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58709960
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)cc1-c1cncs1
• InChI: InChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)32-9-7-16(8-10-32)20-12-19-23(28-14-29-24(19)31-20)30-17-5-6-21(34-4)18(11-17)22-13-27-15-36-22/h5-7,11-15H,8-10H2,1-4H3,(H2,28,29,30,31)
• InChIKey: ZECLNMMHFCNRNC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58709960) is tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-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-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)cc1-c1cncs1.

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

The InChIKey is ZECLNMMHFCNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)32-9-7-16(8-10-32)20-12-19-23(28-14-29-24(19)31-20)30-17-5-6-21(34-4)18(11-17)22-13-27-15-36-22/h5-7,11-15H,8-10H2,1-4H3,(H2,28,29,30,31).

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

tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58709960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).