4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

C23H31N5O4S — CID 137429429

IUPAC4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCCCNC(=O)c1csc2nc(-c3ccccn3)nc(N(CCOC)CCOC)c12
InChIInChI=1S/C23H31N5O4S/c1-30-13-7-6-10-25-22(29)17-16-33-23-19(17)21(28(11-14-31-2)12-15-32-3)26-20(27-23)18-8-4-5-9-24-18/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,25,29)
InChIKeyIVJKYHYSFNQAPG-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.01
Rot. Bonds14

About 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137429429) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID137429429
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCCCNC(=O)c1csc2nc(-c3ccccn3)nc(N(CCOC)CCOC)c12
InChIInChI=1S/C23H31N5O4S/c1-30-13-7-6-10-25-22(29)17-16-33-23-19(17)21(28(11-14-31-2)12-15-32-3)26-20(27-23)18-8-4-5-9-24-18/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,25,29)
InChIKeyIVJKYHYSFNQAPG-UHFFFAOYSA-N
XLogP3.01
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 137429429) is 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is COCCCCNC(=O)c1csc2nc(-c3ccccn3)nc(N(CCOC)CCOC)c12.
What is the InChIKey of 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is IVJKYHYSFNQAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-30-13-7-6-10-25-22(29)17-16-33-23-19(17)21(28(11-14-31-2)12-15-32-3)26-20(27-23)18-8-4-5-9-24-18/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,25,29).
What are the key properties of 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.01, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)amino]-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137429429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).