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

C21H25N5O2S2 — CID 137429708

IUPACN-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCCCNC(=O)c1csc2nc(-c3ccccn3)nc(N3CCSCC3)c12
InChIInChI=1S/C21H25N5O2S2/c1-28-11-5-4-8-23-20(27)15-14-30-21-17(15)19(26-9-12-29-13-10-26)24-18(25-21)16-6-2-3-7-22-16/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,23,27)
InChIKeyPGNLEVLODKWICY-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.46
Rot. Bonds8

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

N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137429708) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID137429708
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC NameN-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCCCNC(=O)c1csc2nc(-c3ccccn3)nc(N3CCSCC3)c12
InChIInChI=1S/C21H25N5O2S2/c1-28-11-5-4-8-23-20(27)15-14-30-21-17(15)19(26-9-12-29-13-10-26)24-18(25-21)16-6-2-3-7-22-16/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,23,27)
InChIKeyPGNLEVLODKWICY-UHFFFAOYSA-N
XLogP3.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.46
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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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(4-methoxybutyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 142506400
6-methoxy-1-(4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl)hexan-1-one
CID 159327659
4-amino-N-(4-methoxybutyl)-N-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 159200677
N-[2-(6-methoxy-3-pyridinyl)ethyl]-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide;N-[2-(6-methoxy-3-pyridinyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide;4-morpholin-4-yl-2-pyridin-2-yl-N-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-5-carboxamide;4-morpholin-4-yl-2-pyridin-2-yl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 159928780
4-amino-2-pyridin-2-yl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 159200675
ethane;methyl 4-chloro-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
CID 142506663
N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174450
N-[2-(5-methoxy-3-pyridinyl)ethyl]-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 137429663
1-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 4788941
N-(3-methoxypropyl)-4-pyridin-2-ylbenzamide
CID 110464861
5-(2-methoxyethoxy)-2-pyridin-2-yl-4-pyrrolidin-1-ylpyrimidine
CID 71542879
2-bromo-N-(5-methoxypentyl)pyridine-3-carboxamide
CID 103755024

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 137429708) is N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide is COCCCCNC(=O)c1csc2nc(-c3ccccn3)nc(N3CCSCC3)c12.
What is the InChIKey of N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is PGNLEVLODKWICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-28-11-5-4-8-23-20(27)15-14-30-21-17(15)19(26-9-12-29-13-10-26)24-18(25-21)16-6-2-3-7-22-16/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,23,27).
What are the key properties of N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide?
N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-2-pyridin-2-yl-4-thiomorpholin-4-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137429708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).