1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C21H23ClN8OS — CID 24987312

IUPAC1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)nc(Cl)nc12
InChIInChI=1S/C21H23ClN8OS/c1-13-12-32-17-16(13)25-19(22)26-18(17)30-20(23)27-21(28-30)24-14-4-6-15(7-5-14)31-11-10-29-8-2-3-9-29/h4-7,12H,2-3,8-11H2,1H3,(H3,23,24,27,28)
InChIKeyGTXOGZFFTJTKAX-UHFFFAOYSA-N
MW470.99 g/mol
LogP4.03
Rot. Bonds7

About 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24987312) has the molecular formula C21H23ClN8OS and a molecular weight of 470.99 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24987312
Molecular FormulaC21H23ClN8OS
Molecular Weight470.99 g/mol
Exact Mass470.14
IUPAC Name1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)nc(Cl)nc12
InChIInChI=1S/C21H23ClN8OS/c1-13-12-32-17-16(13)25-19(22)26-18(17)30-20(23)27-21(28-30)24-14-4-6-15(7-5-14)31-11-10-29-8-2-3-9-29/h4-7,12H,2-3,8-11H2,1H3,(H3,23,24,27,28)
InChIKeyGTXOGZFFTJTKAX-UHFFFAOYSA-N
XLogP4.03
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 69270579
n3-(3-Fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987668
4-N-(2-phenoxyethyl)-2-N-propan-2-ylthieno[3,2-d]pyrimidine-2,4-diamine
CID 49790425
2-N-benzyl-4-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 49790752
2-N-methyl-4-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 49790760
1-(5,6,7,8-tetrahydrobenzo[4.,5]thieno[2,3-d]pyrimidin-4-yl)-N3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-1,2,4-triazole-3,5-diamine
CID 24986253
1-(6,7-Dihydro-5h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)-n3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1h-1,2,4-triazole-3,5-diamine
CID 24986254
1-(2-Chloro-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl)-n3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1h-1,2,4-triazole-3,5-diamine
CID 24986950
n3-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)-1-(thieno[2,3-d]pyrimidin-4-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24986952
1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-1,2,4-triaozle-3,5-diamine
CID 24986953
n3-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)-1-(thieno[3,2-d]pyrimidin-4-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24986955
n3-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)-1-(thieno[2,3-c]pyridin-7-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987651

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24987312) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)nc(Cl)nc12.
What is the InChIKey of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is GTXOGZFFTJTKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8OS/c1-13-12-32-17-16(13)25-19(22)26-18(17)30-20(23)27-21(28-30)24-14-4-6-15(7-5-14)31-11-10-29-8-2-3-9-29/h4-7,12H,2-3,8-11H2,1H3,(H3,23,24,27,28).
What are the key properties of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 470.99 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).