5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C30H34N10O — CID 70829161

About 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 70829161) has the molecular formula C30H34N10O and a molecular weight of 550.67 g/mol. Its IUPAC name is 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• PubChem CID: 70829161
• Molecular Formula: C30H34N10O
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.29
• IUPAC Name: 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• SMILES: Cc1cccc2cc(CN3N=C(c4ccc5oc(N)nc5c4)C4C(N)=NC=NC43)nc(CCN3CCN(C)CC3)c12
• InChI: InChI=1S/C30H34N10O/c1-18-4-3-5-19-14-21(35-22(25(18)19)8-9-39-12-10-38(2)11-13-39)16-40-29-26(28(31)33-17-34-29)27(37-40)20-6-7-24-23(15-20)36-30(32)41-24/h3-7,14-15,17,26,29H,8-13,16H2,1-2H3,(H2,32,36)(H2,31,33,34)
• InChIKey: CHBBEARFZLLWBY-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 137.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The IUPAC name of 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 70829161) is 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The canonical SMILES for 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Cc1cccc2cc(CN3N=C(c4ccc5oc(N)nc5c4)C4C(N)=NC=NC43)nc(CCN3CCN(C)CC3)c12.

What is the InChIKey of 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The InChIKey is CHBBEARFZLLWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N10O/c1-18-4-3-5-19-14-21(35-22(25(18)19)8-9-39-12-10-38(2)11-13-39)16-40-29-26(28(31)33-17-34-29)27(37-40)20-6-7-24-23(15-20)36-30(32)41-24/h3-7,14-15,17,26,29H,8-13,16H2,1-2H3,(H2,32,36)(H2,31,33,34).

What are the key properties of 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 550.67 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70829161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).