N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C24H30N6OS — CID 46344730

IUPACN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCCc3ccccc32)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C24H30N6OS/c1-17-20-22(30-14-12-28(2)13-15-30)26-16-27-24(20)32-21(17)23(31)25-9-11-29-10-5-7-18-6-3-4-8-19(18)29/h3-4,6,8,16H,5,7,9-15H2,1-2H3,(H,25,31)
InChIKeyKECHSSSCBJKZJF-UHFFFAOYSA-N
MW450.61 g/mol
LogP2.93
Rot. Bonds5

About N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46344730) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46344730
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCCc3ccccc32)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C24H30N6OS/c1-17-20-22(30-14-12-28(2)13-15-30)26-16-27-24(20)32-21(17)23(31)25-9-11-29-10-5-7-18-6-3-4-8-19(18)29/h3-4,6,8,16H,5,7,9-15H2,1-2H3,(H,25,31)
InChIKeyKECHSSSCBJKZJF-UHFFFAOYSA-N
XLogP2.93
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCN2CCCc3ccccc32)sc2ncnc(N3CCN(C)CC3)c12.
What is the InChIKey of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KECHSSSCBJKZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-17-20-22(30-14-12-28(2)13-15-30)26-16-27-24(20)32-21(17)23(31)25-9-11-29-10-5-7-18-6-3-4-8-19(18)29/h3-4,6,8,16H,5,7,9-15H2,1-2H3,(H,25,31).
What are the key properties of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46344730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).