8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C29H32N10O — CID 71664409

About 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 71664409) has the molecular formula C29H32N10O and a molecular weight of 536.64 g/mol. Its IUPAC name is 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 71664409
• Molecular Formula: C29H32N10O
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.28
• IUPAC Name: 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CCN6CCOCC6)n5)nc3-4)cc2)cn1
• InChI: InChI=1S/C29H32N10O/c1-36-19-23(18-31-36)20-3-5-21(6-4-20)28-26-24(34-37(28)2)8-7-22-17-30-29(33-27(22)26)32-25-9-10-39(35-25)12-11-38-13-15-40-16-14-38/h3-6,9-10,17-19H,7-8,11-16H2,1-2H3,(H,30,32,33,35)
• InChIKey: IEMCBHBTNFUENC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 103.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The IUPAC name of 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 71664409) is 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

What is the SMILES notation for 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The canonical SMILES for 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CCN6CCOCC6)n5)nc3-4)cc2)cn1.

What is the InChIKey of 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The InChIKey is IEMCBHBTNFUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O/c1-36-19-23(18-31-36)20-3-5-21(6-4-20)28-26-24(34-37(28)2)8-7-22-17-30-29(33-27(22)26)32-25-9-10-39(35-25)12-11-38-13-15-40-16-14-38/h3-6,9-10,17-19H,7-8,11-16H2,1-2H3,(H,30,32,33,35).

What are the key properties of 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 536.64 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 71664409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).