2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C25H31N7O4S — CID 11606151

About 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11606151) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 11606151
• Molecular Formula: C25H31N7O4S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)CCNC(=O)c1cc2c(/C(=N\OCCN3CCCC3)c3ccc4c(c3)OCO4)nc(N)nc2s1
• InChI: InChI=1S/C25H31N7O4S/c1-31(2)10-7-27-23(33)20-14-17-22(28-25(26)29-24(17)37-20)21(30-36-12-11-32-8-3-4-9-32)16-5-6-18-19(13-16)35-15-34-18/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H,27,33)(H2,26,28,29)/b30-21-
• InChIKey: DWQPMZOIDNRXPS-OFWBYEQRSA-N
• XLogP: 2.16
• TPSA: 127.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 11606151) is 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is CN(C)CCNC(=O)c1cc2c(/C(=N\OCCN3CCCC3)c3ccc4c(c3)OCO4)nc(N)nc2s1.

What is the InChIKey of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is DWQPMZOIDNRXPS-OFWBYEQRSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-31(2)10-7-27-23(33)20-14-17-22(28-25(26)29-24(17)37-20)21(30-36-12-11-32-8-3-4-9-32)16-5-6-18-19(13-16)35-15-34-18/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H,27,33)(H2,26,28,29)/b30-21-.

What are the key properties of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11606151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).