N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H27N5O6 — CID 67956110

About N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956110) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956110
• Molecular Formula: C25H27N5O6
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)N1CC(O)C(NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)C1
• InChI: InChI=1S/C25H27N5O6/c1-12-19(25(33)29-15-7-30(13(2)31)8-16(15)32)21-23(28-12)22(27-10-26-21)20-17(34-9-14-3-4-14)5-6-18-24(20)36-11-35-18/h5-6,10,14-16,28,32H,3-4,7-9,11H2,1-2H3,(H,29,33)
• InChIKey: QBCZTTSBADLLCB-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956110) is N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CC(O)C(NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)C1.

What is the InChIKey of N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is QBCZTTSBADLLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-12-19(25(33)29-15-7-30(13(2)31)8-16(15)32)21-23(28-12)22(27-10-26-21)20-17(34-9-14-3-4-14)5-6-18-24(20)36-11-35-18/h5-6,10,14-16,28,32H,3-4,7-9,11H2,1-2H3,(H,29,33).

What are the key properties of N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).