N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C18H27N5O2S — CID 126479657

IUPACN-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1sc2nc(C)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C18H27N5O2S/c1-12-14-16(23-9-7-22(3)8-10-23)20-13(2)21-18(14)26-15(12)17(24)19-6-5-11-25-4/h5-11H2,1-4H3,(H,19,24)
InChIKeyBPNRRLDOOFVZML-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.83
Rot. Bonds6

About N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 126479657) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID126479657
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC NameN-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1sc2nc(C)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C18H27N5O2S/c1-12-14-16(23-9-7-22(3)8-10-23)20-13(2)21-18(14)26-15(12)17(24)19-6-5-11-25-4/h5-11H2,1-4H3,(H,19,24)
InChIKeyBPNRRLDOOFVZML-UHFFFAOYSA-N
XLogP1.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567886
N-butyl-2,5-dimethyl-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 126479654
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
2,5-dimethyl-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4602022
N-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3420153
2,5-dimethyl-N-(2-phenylethyl)-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363858
2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3288500
N-(3-methoxypropyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4604042
2,5-dimethyl-4-piperidin-1-yl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46363911
N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567641
methyl 4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133499670
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3301135

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 126479657) is N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COCCCNC(=O)c1sc2nc(C)nc(N3CCN(C)CC3)c2c1C.
What is the InChIKey of N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BPNRRLDOOFVZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-12-14-16(23-9-7-22(3)8-10-23)20-13(2)21-18(14)26-15(12)17(24)19-6-5-11-25-4/h5-11H2,1-4H3,(H,19,24).
What are the key properties of N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 126479657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).