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

C22H27ClN10S — CID 42602515

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

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 42602515) has the molecular formula C22H27ClN10S and a molecular weight of 499.05 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[3-(diethylamino)pyrrolidin-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-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 42602515
• Molecular Formula: C22H27ClN10S
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.18
• IUPAC Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CC)C1CCN(c2ccc(Nc3nc(N)n(-c4nc(Cl)nc5c(C)csc45)n3)cn2)C1
• InChI: InChI=1S/C22H27ClN10S/c1-4-31(5-2)15-8-9-32(11-15)16-7-6-14(10-25-16)26-22-29-21(24)33(30-22)19-18-17(13(3)12-34-18)27-20(23)28-19/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3,(H3,24,26,29,30)
• InChIKey: ONDJRPMCKZZNCN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 113.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.05
LogP ≤ 5	3.88
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-[6-[3-(diethylamino)pyrrolidin-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-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 42602515) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[3-(diethylamino)pyrrolidin-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-[6-[3-(diethylamino)pyrrolidin-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-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine is CCN(CC)C1CCN(c2ccc(Nc3nc(N)n(-c4nc(Cl)nc5c(C)csc45)n3)cn2)C1.

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

The InChIKey is ONDJRPMCKZZNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN10S/c1-4-31(5-2)15-8-9-32(11-15)16-7-6-14(10-25-16)26-22-29-21(24)33(30-22)19-18-17(13(3)12-34-18)27-20(23)28-19/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3,(H3,24,26,29,30).

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

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 499.05 g/mol, XLogP of 3.88, 7 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-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 42602515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).