4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H30N4O2S — CID 42379109

IUPAC4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOC(C)C)sc2ncnc(N3CCCCCCC3)c12
InChIInChI=1S/C20H30N4O2S/c1-14(2)26-12-9-21-19(25)17-15(3)16-18(22-13-23-20(16)27-17)24-10-7-5-4-6-8-11-24/h13-14H,4-12H2,1-3H3,(H,21,25)
InChIKeyXIFGVWUJFSVEEG-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.93
Rot. Bonds6

About 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42379109) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42379109
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOC(C)C)sc2ncnc(N3CCCCCCC3)c12
InChIInChI=1S/C20H30N4O2S/c1-14(2)26-12-9-21-19(25)17-15(3)16-18(22-13-23-20(16)27-17)24-10-7-5-4-6-8-11-24/h13-14H,4-12H2,1-3H3,(H,21,25)
InChIKeyXIFGVWUJFSVEEG-UHFFFAOYSA-N
XLogP3.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3301135
4-(azepan-1-yl)-N-[(2,5-dimethylphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585781
4-(azocan-1-yl)-5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26338976
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344823
5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 22585754
N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363776
5-methyl-4-(oxolan-3-ylamino)-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45244313
ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 46363780

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 42379109) is 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCOC(C)C)sc2ncnc(N3CCCCCCC3)c12.
What is the InChIKey of 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XIFGVWUJFSVEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-14(2)26-12-9-21-19(25)17-15(3)16-18(22-13-23-20(16)27-17)24-10-7-5-4-6-8-11-24/h13-14H,4-12H2,1-3H3,(H,21,25).
What are the key properties of 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42379109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).