2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate

C27H31N5O6 — CID 174651280

About 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate

2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate (PubChem CID 174651280) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate
• PubChem CID: 174651280
• Molecular Formula: C27H31N5O6
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate
• SMILES: Cc1[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc2c1C(=O)NC1CCN(CCOC=O)CC1
• InChI: InChI=1S/C27H31N5O6/c1-16-21(27(34)31-18-6-8-32(9-7-18)10-11-35-14-33)23-25(30-16)24(29-13-28-23)22-19(36-12-17-2-3-17)4-5-20-26(22)38-15-37-20/h4-5,13-14,17-18,30H,2-3,6-12,15H2,1H3,(H,31,34)
• InChIKey: DFPFISJLEDDBOS-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate?

The IUPAC name of 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate (CID 174651280) is 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate.

What is the SMILES notation for 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate?

The canonical SMILES for 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate is Cc1[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc2c1C(=O)NC1CCN(CCOC=O)CC1.

What is the InChIKey of 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate?

The InChIKey is DFPFISJLEDDBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-16-21(27(34)31-18-6-8-32(9-7-18)10-11-35-14-33)23-25(30-16)24(29-13-28-23)22-19(36-12-17-2-3-17)4-5-20-26(22)38-15-37-20/h4-5,13-14,17-18,30H,2-3,6-12,15H2,1H3,(H,31,34).

What are the key properties of 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate?

2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate has a molecular weight of 521.57 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate is sourced from PubChem (CID 174651280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).