tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C34H35F2N7O5 — CID 130449663

About tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 130449663) has the molecular formula C34H35F2N7O5 and a molecular weight of 659.69 g/mol. Its IUPAC name is tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 130449663
• Molecular Formula: C34H35F2N7O5
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.27
• IUPAC Name: tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: COCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncc5OC)n3)CN(C(=O)OC(C)(C)C)C4)c3ccccc32)c(F)c1
• InChI: InChI=1S/C34H35F2N7O5/c1-34(2,3)48-33(44)42-17-23-27(19-42)39-32(40-31(23)38-26-10-11-37-16-29(26)46-5)30-21-8-6-7-9-28(21)43(41-30)18-22-24(35)14-20(15-25(22)36)47-13-12-45-4/h6-11,14-16H,12-13,17-19H2,1-5H3,(H,37,38,39,40)
• InChIKey: CDWBRZYGSQTHHY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 125.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 130449663) is tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is COCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncc5OC)n3)CN(C(=O)OC(C)(C)C)C4)c3ccccc32)c(F)c1.

What is the InChIKey of tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is CDWBRZYGSQTHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O5/c1-34(2,3)48-33(44)42-17-23-27(19-42)39-32(40-31(23)38-26-10-11-37-16-29(26)46-5)30-21-8-6-7-9-28(21)43(41-30)18-22-24(35)14-20(15-25(22)36)47-13-12-45-4/h6-11,14-16H,12-13,17-19H2,1-5H3,(H,37,38,39,40).

What are the key properties of tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 659.69 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-4-[(3-methoxy-4-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 130449663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).