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

C22H27N5O3S — CID 137429437

IUPACN-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCCCN(C)C(=O)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12
InChIInChI=1S/C22H27N5O3S/c1-26(9-5-6-12-29-2)22(28)16-15-31-21-18(16)20(27-10-13-30-14-11-27)24-19(25-21)17-7-3-4-8-23-17/h3-4,7-8,15H,5-6,9-14H2,1-2H3
InChIKeyBTHCMOVXRVOTQJ-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.09
Rot. Bonds8

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

N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137429437) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID137429437
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCCCN(C)C(=O)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12
InChIInChI=1S/C22H27N5O3S/c1-26(9-5-6-12-29-2)22(28)16-15-31-21-18(16)20(27-10-13-30-14-11-27)24-19(25-21)17-7-3-4-8-23-17/h3-4,7-8,15H,5-6,9-14H2,1-2H3
InChIKeyBTHCMOVXRVOTQJ-UHFFFAOYSA-N
XLogP3.09
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
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-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 137429437) is N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is COCCCCN(C)C(=O)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12.
What is the InChIKey of N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is BTHCMOVXRVOTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-26(9-5-6-12-29-2)22(28)16-15-31-21-18(16)20(27-10-13-30-14-11-27)24-19(25-21)17-7-3-4-8-23-17/h3-4,7-8,15H,5-6,9-14H2,1-2H3.
What are the key properties of N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137429437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).