4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H34N6O5S — CID 143266990

IUPAC4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)CCO/N=C(\C1=CC=C2OCOC2(C)C1)c1nc(N)nc2sc(C(=O)NCCOC)cc12
InChIInChI=1S/C25H34N6O5S/c1-5-31(6-2)10-12-36-30-20(16-7-8-19-25(3,14-16)35-15-34-19)21-17-13-18(22(32)27-9-11-33-4)37-23(17)29-24(26)28-21/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H,27,32)(H2,26,28,29)/b30-20+
InChIKeyIYSDRTUKFUSXNG-TWKHWXDSSA-N
MW530.65 g/mol
LogP2.69
Rot. Bonds12

About 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 143266990) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID143266990
Molecular FormulaC25H34N6O5S
Molecular Weight530.65 g/mol
Exact Mass530.23
IUPAC Name4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)CCO/N=C(\C1=CC=C2OCOC2(C)C1)c1nc(N)nc2sc(C(=O)NCCOC)cc12
InChIInChI=1S/C25H34N6O5S/c1-5-31(6-2)10-12-36-30-20(16-7-8-19-25(3,14-16)35-15-34-19)21-17-13-18(22(32)27-9-11-33-4)37-23(17)29-24(26)28-21/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H,27,32)(H2,26,28,29)/b30-20+
InChIKeyIYSDRTUKFUSXNG-TWKHWXDSSA-N
XLogP2.69
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 52.69
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 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 143266990) is 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)CCO/N=C(\C1=CC=C2OCOC2(C)C1)c1nc(N)nc2sc(C(=O)NCCOC)cc12.
What is the InChIKey of 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IYSDRTUKFUSXNG-TWKHWXDSSA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-5-31(6-2)10-12-36-30-20(16-7-8-19-25(3,14-16)35-15-34-19)21-17-13-18(22(32)27-9-11-33-4)37-23(17)29-24(26)28-21/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H,27,32)(H2,26,28,29)/b30-20+.
What are the key properties of 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(3a-methyl-4H-1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethoxy]carbonimidoyl]-2-amino-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 143266990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).