3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine

C26H36N8 — CID 166898022

About 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine

3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine (PubChem CID 166898022) has the molecular formula C26H36N8 and a molecular weight of 460.63 g/mol. Its IUPAC name is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine
• PubChem CID: 166898022
• Molecular Formula: C26H36N8
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.31
• IUPAC Name: 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine
• SMILES: C=C(C)N1CCC(Nc2ncc3[nH]nc(NCC(C)CN4CCc5ccccc5C4)c3n2)CC1
• InChI: InChI=1S/C26H36N8/c1-18(2)34-12-9-22(10-13-34)29-26-28-15-23-24(30-26)25(32-31-23)27-14-19(3)16-33-11-8-20-6-4-5-7-21(20)17-33/h4-7,15,19,22H,1,8-14,16-17H2,2-3H3,(H2,27,31,32)(H,28,29,30)
• InChIKey: KLZSVMHCIITWSV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 85.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine?

The IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine (CID 166898022) is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine.

What is the SMILES notation for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine?

The canonical SMILES for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine is C=C(C)N1CCC(Nc2ncc3[nH]nc(NCC(C)CN4CCc5ccccc5C4)c3n2)CC1.

What is the InChIKey of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine?

The InChIKey is KLZSVMHCIITWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8/c1-18(2)34-12-9-22(10-13-34)29-26-28-15-23-24(30-26)25(32-31-23)27-14-19(3)16-33-11-8-20-6-4-5-7-21(20)17-33/h4-7,15,19,22H,1,8-14,16-17H2,2-3H3,(H2,27,31,32)(H,28,29,30).

What are the key properties of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine?

3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine has a molecular weight of 460.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-N-(1-prop-1-en-2-ylpiperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-3,5-diamine is sourced from PubChem (CID 166898022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).