1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine

C21H22ClN9S — CID 42601800

About 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 42601800) has the molecular formula C21H22ClN9S and a molecular weight of 467.99 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-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-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 42601800
• Molecular Formula: C21H22ClN9S
• Molecular Weight: 467.99 g/mol
• Exact Mass: 467.14
• IUPAC Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine
• SMILES: Cc1csc2c(-n3nc(Nc4cnc5c(c4)CN(CC4CC4)CC5)nc3N)nc(Cl)nc12
• InChI: InChI=1S/C21H22ClN9S/c1-11-10-32-17-16(11)26-19(22)27-18(17)31-20(23)28-21(29-31)25-14-6-13-9-30(8-12-2-3-12)5-4-15(13)24-7-14/h6-7,10,12H,2-5,8-9H2,1H3,(H3,23,25,28,29)
• InChIKey: FWTFGHCBZCJPAI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.99
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-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-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine (CID 42601800) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-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-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-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-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4cnc5c(c4)CN(CC4CC4)CC5)nc3N)nc(Cl)nc12.

What is the InChIKey of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine?

The InChIKey is FWTFGHCBZCJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN9S/c1-11-10-32-17-16(11)26-19(22)27-18(17)31-20(23)28-21(29-31)25-14-6-13-9-30(8-12-2-3-12)5-4-15(13)24-7-14/h6-7,10,12H,2-5,8-9H2,1H3,(H3,23,25,28,29).

What are the key properties of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine?

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 467.99 g/mol, XLogP of 3.72, 5 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-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 42601800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).