N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

C20H23N5O4S2 — CID 137429836

IUPACN-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12
InChIInChI=1S/C20H23N5O4S2/c1-31(27,28)12-4-7-22-19(26)14-13-30-20-16(14)18(25-8-10-29-11-9-25)23-17(24-20)15-5-2-3-6-21-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,22,26)
InChIKeyZPUTVRPXXDXDJK-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.75
Rot. Bonds7

About N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137429836) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID137429836
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC NameN-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12
InChIInChI=1S/C20H23N5O4S2/c1-31(27,28)12-4-7-22-19(26)14-13-30-20-16(14)18(25-8-10-29-11-9-25)23-17(24-20)15-5-2-3-6-21-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,22,26)
InChIKeyZPUTVRPXXDXDJK-UHFFFAOYSA-N
XLogP1.75
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.75
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 N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 137429836) is N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is CS(=O)(=O)CCCNC(=O)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12.
What is the InChIKey of N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZPUTVRPXXDXDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-31(27,28)12-4-7-22-19(26)14-13-30-20-16(14)18(25-8-10-29-11-9-25)23-17(24-20)15-5-2-3-6-21-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,22,26).
What are the key properties of N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137429836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).