tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H29N7O3S — CID 146275136

About tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275136) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 146275136
• Molecular Formula: C29H29N7O3S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.21
• IUPAC Name: tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(Oc3ccnc4[nH]cc(-c5cc(NCc6nccs6)ncn5)c34)cc2C1
• InChI: InChI=1S/C29H29N7O3S/c1-29(2,3)39-28(37)36-10-7-18-4-5-20(12-19(18)16-36)38-23-6-8-31-27-26(23)21(14-33-27)22-13-24(35-17-34-22)32-15-25-30-9-11-40-25/h4-6,8-9,11-14,17H,7,10,15-16H2,1-3H3,(H,31,33)(H,32,34,35)
• InChIKey: MGHKHZGKBZCXJC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275136) is tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Oc3ccnc4[nH]cc(-c5cc(NCc6nccs6)ncn5)c34)cc2C1.

What is the InChIKey of tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MGHKHZGKBZCXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-29(2,3)39-28(37)36-10-7-18-4-5-20(12-19(18)16-36)38-23-6-8-31-27-26(23)21(14-33-27)22-13-24(35-17-34-22)32-15-25-30-9-11-40-25/h4-6,8-9,11-14,17H,7,10,15-16H2,1-3H3,(H,31,33)(H,32,34,35).

What are the key properties of tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).