tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate

C30H39N5O5 — CID 123401853

About tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 123401853) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
• PubChem CID: 123401853
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
• SMILES: COc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c(C)[nH]c23)c1
• InChI: InChI=1S/C30H39N5O5/c1-17-24(28(36)34-19-8-10-20(11-9-19)35-29(37)40-30(2,3)4)26-27(33-17)25(31-16-32-26)22-14-21(38-5)12-13-23(22)39-15-18-6-7-18/h12-14,16,18-20,33H,6-11,15H2,1-5H3,(H,34,36)(H,35,37)
• InChIKey: NDXSWTGSVVCASQ-UHFFFAOYSA-N
• XLogP: 5.30
• 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	549.67
LogP ≤ 5	5.30
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-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate (CID 123401853) is tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-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-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate is COc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c(C)[nH]c23)c1.

What is the InChIKey of tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

The InChIKey is NDXSWTGSVVCASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-17-24(28(36)34-19-8-10-20(11-9-19)35-29(37)40-30(2,3)4)26-27(33-17)25(31-16-32-26)22-14-21(38-5)12-13-23(22)39-15-18-6-7-18/h12-14,16,18-20,33H,6-11,15H2,1-5H3,(H,34,36)(H,35,37).

What are the key properties of tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 549.67 g/mol, XLogP of 5.30, 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-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123401853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).