4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

C27H33N5O4 — CID 67033355

About 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67033355) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 67033355
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1[nH]c2c(-c3cc(C(C)C)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)O)CC1
• InChI: InChI=1S/C27H33N5O4/c1-15(2)18-6-7-21(36-13-17-4-5-17)20(12-18)23-25-24(29-14-28-23)22(16(3)30-25)26(33)31-19-8-10-32(11-9-19)27(34)35/h6-7,12,14-15,17,19,30H,4-5,8-11,13H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: DYJHAPFCYUHXLL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (CID 67033355) is 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is Cc1[nH]c2c(-c3cc(C(C)C)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is DYJHAPFCYUHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-15(2)18-6-7-21(36-13-17-4-5-17)20(12-18)23-25-24(29-14-28-23)22(16(3)30-25)26(33)31-19-8-10-32(11-9-19)27(34)35/h6-7,12,14-15,17,19,30H,4-5,8-11,13H2,1-3H3,(H,31,33)(H,34,35).

What are the key properties of 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67033355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).