2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

C23H27N3O2S — CID 46550056

IUPAC2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C2CC2)nc2sc(C(=O)NCCCOC(C)c3ccccc3)c(C)c12
InChIInChI=1S/C23H27N3O2S/c1-14-19-15(2)25-21(18-10-11-18)26-23(19)29-20(14)22(27)24-12-7-13-28-16(3)17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-13H2,1-3H3,(H,24,27)
InChIKeyJFAABXLJWIKLIP-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.08
Rot. Bonds8

About 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46550056) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46550056
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C2CC2)nc2sc(C(=O)NCCCOC(C)c3ccccc3)c(C)c12
InChIInChI=1S/C23H27N3O2S/c1-14-19-15(2)25-21(18-10-11-18)26-23(19)29-20(14)22(27)24-12-7-13-28-16(3)17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-13H2,1-3H3,(H,24,27)
InChIKeyJFAABXLJWIKLIP-UHFFFAOYSA-N
XLogP5.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

Ethyl 4-[(4-fluorophenyl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4435403
2-[2-(4-acetamidophenyl)ethyl]-4-[[(2S)-2-methoxy-2-phenylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137634293
4-[[(2R)-2-methoxy-2-phenylethyl]amino]-5-methyl-2-[(2R)-2-phenylpropyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137640009
4-[[(2S)-2-methoxy-2-phenylethyl]amino]-5-methyl-2-[(2R)-2-phenylpropyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137655323
Ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4080136
Ethyl 4-[benzyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6620673
ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4795220
Ethyl 4-[(4-fluorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963426
2,5-Dimethyl-4-[[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thio]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 5136089
4-[[(2S)-2-methoxy-2-phenylethyl]amino]-5-methyl-2-[(2S)-2-phenylpropyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137640381
4-[[(2R)-2-methoxy-2-phenylethyl]amino]-5-methyl-2-[(2S)-2-phenylpropyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137653854
N-[(2-Methoxyphenyl)methyl]-2,5-dimethyl-4-(piperidin-1-YL)thieno[2,3-D]pyrimidine-6-carboxamide
CID 3567641

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 46550056) is 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C2CC2)nc2sc(C(=O)NCCCOC(C)c3ccccc3)c(C)c12.
What is the InChIKey of 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JFAABXLJWIKLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14-19-15(2)25-21(18-10-11-18)26-23(19)29-20(14)22(27)24-12-7-13-28-16(3)17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-13H2,1-3H3,(H,24,27).
What are the key properties of 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4,5-dimethyl-N-[3-(1-phenylethoxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46550056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).