1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine

C24H29ClN10S — CID 42602514

About 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 42602514) has the molecular formula C24H29ClN10S and a molecular weight of 525.09 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 42602514
• Molecular Formula: C24H29ClN10S
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.20
• IUPAC Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• SMILES: Cc1cc(Nc2nc(N)n(-c3nc(Cl)nc4c(C)csc34)n2)cnc1N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C24H29ClN10S/c1-14-11-16(12-27-20(14)34-9-5-17(6-10-34)33-7-3-4-8-33)28-24-31-23(26)35(32-24)21-19-18(15(2)13-36-19)29-22(25)30-21/h11-13,17H,3-10H2,1-2H3,(H3,26,28,31,32)
• InChIKey: CGTUNTQVJRTRCD-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 113.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 42602514) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-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-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2nc(N)n(-c3nc(Cl)nc4c(C)csc34)n2)cnc1N1CCC(N2CCCC2)CC1.

What is the InChIKey of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is CGTUNTQVJRTRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN10S/c1-14-11-16(12-27-20(14)34-9-5-17(6-10-34)33-7-3-4-8-33)28-24-31-23(26)35(32-24)21-19-18(15(2)13-36-19)29-22(25)30-21/h11-13,17H,3-10H2,1-2H3,(H3,26,28,31,32).

What are the key properties of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 525.09 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 42602514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).