tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H32FN5O4 — CID 134343506

About tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 134343506) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 134343506
• Molecular Formula: C26H32FN5O4
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1c2c(cc(F)c1-c1ncc3c(n1)c(C)nn3C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C26H32FN5O4/c1-14-17-13-31(23(33)35-25(3,4)5)10-9-16(17)11-18(27)20(14)22-28-12-19-21(29-22)15(2)30-32(19)24(34)36-26(6,7)8/h11-12H,9-10,13H2,1-8H3
• InChIKey: JJOOCFSCURYIRH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 134343506) is tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c2c(cc(F)c1-c1ncc3c(n1)c(C)nn3C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is JJOOCFSCURYIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-14-17-13-31(23(33)35-25(3,4)5)10-9-16(17)11-18(27)20(14)22-28-12-19-21(29-22)15(2)30-32(19)24(34)36-26(6,7)8/h11-12H,9-10,13H2,1-8H3.

What are the key properties of tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 134343506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).