2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium

C23H30N5OS+ — CID 4162443

IUPAC2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIInChI=1S/C23H29N5OS/c1-4-27(5-2)13-11-24-22(29)20-16(3)19-21(25-15-26-23(19)30-20)28-12-10-17-8-6-7-9-18(17)14-28/h6-9,15H,4-5,10-14H2,1-3H3,(H,24,29)/p+1
InChIKeyMBJWGFSGMZTXOM-UHFFFAOYSA-O
MW424.59 g/mol
LogP2.22
Rot. Bonds7

About 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium

2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium (PubChem CID 4162443) has the molecular formula C23H30N5OS+ and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium
PubChem CID4162443
Molecular FormulaC23H30N5OS+
Molecular Weight424.59 g/mol
Exact Mass424.22
IUPAC Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIInChI=1S/C23H29N5OS/c1-4-27(5-2)13-11-24-22(29)20-16(3)19-21(25-15-26-23(19)30-20)28-12-10-17-8-6-7-9-18(17)14-28/h6-9,15H,4-5,10-14H2,1-3H3,(H,24,29)/p+1
InChIKeyMBJWGFSGMZTXOM-UHFFFAOYSA-O
XLogP2.22
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4160294
N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 23960486
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
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344630
5-methyl-4-(4-methylpiperazin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344718
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344750
5-methyl-N-(3-phenylpropyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344866
5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344814
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium (CID 4162443) is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C.
What is the InChIKey of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium?
The InChIKey is MBJWGFSGMZTXOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N5OS/c1-4-27(5-2)13-11-24-22(29)20-16(3)19-21(25-15-26-23(19)30-20)28-12-10-17-8-6-7-9-18(17)14-28/h6-9,15H,4-5,10-14H2,1-3H3,(H,24,29)/p+1.
What are the key properties of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium?
2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium has a molecular weight of 424.59 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 4162443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).