tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate

C29H36FN5O5 — CID 66866002

About tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 66866002) has the molecular formula C29H36FN5O5 and a molecular weight of 553.64 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
• PubChem CID: 66866002
• Molecular Formula: C29H36FN5O5
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.27
• IUPAC Name: tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
• SMILES: COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c[nH]c23)cc1F
• InChI: InChI=1S/C29H36FN5O5/c1-29(2,3)40-28(37)35-18-9-7-17(8-10-18)34-27(36)20-13-31-26-24(32-15-33-25(20)26)19-11-21(30)23(38-4)12-22(19)39-14-16-5-6-16/h11-13,15-18,31H,5-10,14H2,1-4H3,(H,34,36)(H,35,37)
• InChIKey: QSOHPPQDYZSFHD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate (CID 66866002) is tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate is COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c[nH]c23)cc1F.

What is the InChIKey of tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

The InChIKey is QSOHPPQDYZSFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O5/c1-29(2,3)40-28(37)35-18-9-7-17(8-10-18)34-27(36)20-13-31-26-24(32-15-33-25(20)26)19-11-21(30)23(38-4)12-22(19)39-14-16-5-6-16/h11-13,15-18,31H,5-10,14H2,1-4H3,(H,34,36)(H,35,37).

What are the key properties of tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 553.64 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 66866002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).