N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H26N6O2S — CID 3368423

IUPACN-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C
InChIInChI=1S/C21H26N6O2S/c1-14-17-19(27-11-9-26(10-12-27)16-6-4-5-7-22-16)24-15(2)25-21(17)30-18(14)20(28)23-8-13-29-3/h4-7H,8-13H2,1-3H3,(H,23,28)
InChIKeyCUEBPKMTYSTZQL-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.41
Rot. Bonds6

About N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3368423) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3368423
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC NameN-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C
InChIInChI=1S/C21H26N6O2S/c1-14-17-19(27-11-9-26(10-12-27)16-6-4-5-7-22-16)24-15(2)25-21(17)30-18(14)20(28)23-8-13-29-3/h4-7H,8-13H2,1-3H3,(H,23,28)
InChIKeyCUEBPKMTYSTZQL-UHFFFAOYSA-N
XLogP2.41
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3368423) is N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COCCNC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C.
What is the InChIKey of N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CUEBPKMTYSTZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-14-17-19(27-11-9-26(10-12-27)16-6-4-5-7-22-16)24-15(2)25-21(17)30-18(14)20(28)23-8-13-29-3/h4-7H,8-13H2,1-3H3,(H,23,28).
What are the key properties of N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3368423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).