tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C29H36FN5O6 — CID 66866120

About tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 66866120) has the molecular formula C29H36FN5O6 and a molecular weight of 569.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 66866120
• Molecular Formula: C29H36FN5O6
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• SMILES: COCOc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)cc1F
• InChI: InChI=1S/C29H36FN5O6/c1-29(2,3)41-28(37)35-9-7-18(8-10-35)34-27(36)20-13-31-26-24(32-15-33-25(20)26)19-11-21(30)23(40-16-38-4)12-22(19)39-14-17-5-6-17/h11-13,15,17-18,31H,5-10,14,16H2,1-4H3,(H,34,36)
• InChIKey: OCMWMGKEVGVVRN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 66866120) is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is COCOc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)cc1F.

What is the InChIKey of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is OCMWMGKEVGVVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O6/c1-29(2,3)41-28(37)35-9-7-18(8-10-35)34-27(36)20-13-31-26-24(32-15-33-25(20)26)19-11-21(30)23(40-16-38-4)12-22(19)39-14-17-5-6-17/h11-13,15,17-18,31H,5-10,14,16H2,1-4H3,(H,34,36).

What are the key properties of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 569.63 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66866120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).