5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H30N6OS — CID 46344750

IUPAC5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)c2ccccc2)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C23H30N6OS/c1-17-19-21(29-14-12-27(2)13-15-29)25-16-26-23(19)31-20(17)22(30)24-10-7-11-28(3)18-8-5-4-6-9-18/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,24,30)
InChIKeyBUEQFOCSUKRUCF-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.01
Rot. Bonds7

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

5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46344750) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46344750
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)c2ccccc2)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C23H30N6OS/c1-17-19-21(29-14-12-27(2)13-15-29)25-16-26-23(19)31-20(17)22(30)24-10-7-11-28(3)18-8-5-4-6-9-18/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,24,30)
InChIKeyBUEQFOCSUKRUCF-UHFFFAOYSA-N
XLogP3.01
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.01
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

5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344725
5-methyl-4-(4-methylpiperazin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344718
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
N-benzyl-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344618
5-methyl-N-(3-phenylpropyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344866
5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344630
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344730
5-methyl-N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344683
5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
N-(3-methoxypropyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4604042
N-[(2-ethoxyphenyl)methyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344676
5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344823

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 46344750) is 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)c2ccccc2)sc2ncnc(N3CCN(C)CC3)c12.
What is the InChIKey of 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BUEQFOCSUKRUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-17-19-21(29-14-12-27(2)13-15-29)25-16-26-23(19)31-20(17)22(30)24-10-7-11-28(3)18-8-5-4-6-9-18/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,24,30).
What are the key properties of 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46344750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).