N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C24H27N5O6 — CID 66867608

About N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66867608) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 66867608
• Molecular Formula: C24H27N5O6
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCCOc1ccc2c(c1-c1ncnc3c(C(=O)N[C@@H]4CCN(C(=O)[C@H](C)O)C4)c[nH]c13)OCO2
• InChI: InChI=1S/C24H27N5O6/c1-3-8-33-16-4-5-17-22(35-12-34-17)18(16)20-21-19(26-11-27-20)15(9-25-21)23(31)28-14-6-7-29(10-14)24(32)13(2)30/h4-5,9,11,13-14,25,30H,3,6-8,10,12H2,1-2H3,(H,28,31)/t13-,14+/m0/s1
• InChIKey: BYJQUOXQSQPXSA-UONOGXRCSA-N
• XLogP: 1.85
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66867608) is N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCCOc1ccc2c(c1-c1ncnc3c(C(=O)N[C@@H]4CCN(C(=O)[C@H](C)O)C4)c[nH]c13)OCO2.

What is the InChIKey of N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is BYJQUOXQSQPXSA-UONOGXRCSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-3-8-33-16-4-5-17-22(35-12-34-17)18(16)20-21-19(26-11-27-20)15(9-25-21)23(31)28-14-6-7-29(10-14)24(32)13(2)30/h4-5,9,11,13-14,25,30H,3,6-8,10,12H2,1-2H3,(H,28,31)/t13-,14+/m0/s1.

What are the key properties of N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66867608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).