5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C22H34N6OS — CID 46344823

IUPAC5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCN1CCN(c2ncnc3sc(C(=O)NCCCN4CCCC4)c(C)c23)CC1
InChIInChI=1S/C22H34N6OS/c1-3-8-26-12-14-28(15-13-26)20-18-17(2)19(30-22(18)25-16-24-20)21(29)23-7-6-11-27-9-4-5-10-27/h16H,3-15H2,1-2H3,(H,23,29)
InChIKeyCPGWWBUCGWLKJE-UHFFFAOYSA-N
MW430.62 g/mol
LogP2.75
Rot. Bonds8

About 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46344823) has the molecular formula C22H34N6OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46344823
Molecular FormulaC22H34N6OS
Molecular Weight430.62 g/mol
Exact Mass430.25
IUPAC Name5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCN1CCN(c2ncnc3sc(C(=O)NCCCN4CCCC4)c(C)c23)CC1
InChIInChI=1S/C22H34N6OS/c1-3-8-26-12-14-28(15-13-26)20-18-17(2)19(30-22(18)25-16-24-20)21(29)23-7-6-11-27-9-4-5-10-27/h16H,3-15H2,1-2H3,(H,23,29)
InChIKeyCPGWWBUCGWLKJE-UHFFFAOYSA-N
XLogP2.75
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 46344823) is 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCCN1CCN(c2ncnc3sc(C(=O)NCCCN4CCCC4)c(C)c23)CC1.
What is the InChIKey of 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CPGWWBUCGWLKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6OS/c1-3-8-26-12-14-28(15-13-26)20-18-17(2)19(30-22(18)25-16-24-20)21(29)23-7-6-11-27-9-4-5-10-27/h16H,3-15H2,1-2H3,(H,23,29).
What are the key properties of 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 430.62 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46344823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).