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

C24H28N6O5S — CID 11555319

IUPAC2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1cc2c(/C(=N\OCCN3CCCC3)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C24H28N6O5S/c1-32-10-6-26-22(31)19-13-16-21(27-24(25)28-23(16)36-19)20(29-35-11-9-30-7-2-3-8-30)15-4-5-17-18(12-15)34-14-33-17/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,26,31)(H2,25,27,28)/b29-20-
InChIKeyLACNOXSAVGBFMW-BRPDVVIDSA-N
MW512.59 g/mol
LogP2.24
Rot. Bonds10

About 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)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-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11555319) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11555319
Molecular FormulaC24H28N6O5S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1cc2c(/C(=N\OCCN3CCCC3)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C24H28N6O5S/c1-32-10-6-26-22(31)19-13-16-21(27-24(25)28-23(16)36-19)20(29-35-11-9-30-7-2-3-8-30)15-4-5-17-18(12-15)34-14-33-17/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,26,31)(H2,25,27,28)/b29-20-
InChIKeyLACNOXSAVGBFMW-BRPDVVIDSA-N
XLogP2.24
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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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-methoxyethyl)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-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 11555319) is 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide is COCCNC(=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-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LACNOXSAVGBFMW-BRPDVVIDSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-32-10-6-26-22(31)19-13-16-21(27-24(25)28-23(16)36-19)20(29-35-11-9-30-7-2-3-8-30)15-4-5-17-18(12-15)34-14-33-17/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,26,31)(H2,25,27,28)/b29-20-.
What are the key properties of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)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-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 2.24, 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-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11555319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).