tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C23H26ClFN6O3 — CID 53237029

About tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 53237029) has the molecular formula C23H26ClFN6O3 and a molecular weight of 488.95 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 53237029
• Molecular Formula: C23H26ClFN6O3
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.17
• IUPAC Name: tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C23H26ClFN6O3/c1-13-7-14(24)8-18(33-6-5-31-10-15(25)9-27-31)19(13)20-16-11-30(22(32)34-23(2,3)4)12-17(16)28-21(26)29-20/h7-10H,5-6,11-12H2,1-4H3,(H2,26,28,29)
• InChIKey: ZMUAMNLYJORFCK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 53237029) is tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is ZMUAMNLYJORFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O3/c1-13-7-14(24)8-18(33-6-5-31-10-15(25)9-27-31)19(13)20-16-11-30(22(32)34-23(2,3)4)12-17(16)28-21(26)29-20/h7-10H,5-6,11-12H2,1-4H3,(H2,26,28,29).

What are the key properties of tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 488.95 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53237029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).