7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H33N7O2 — CID 75291056

About 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75291056) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 75291056
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)NC3c5ccccc5CC3O)CC4)nc(N)n2)CC1
• InChI: InChI=1S/C28H33N7O2/c1-33-10-12-34(13-11-33)25-16-23(30-27(29)31-25)20-7-6-18-8-9-35(17-21(18)14-20)28(37)32-26-22-5-3-2-4-19(22)15-24(26)36/h2-7,14,16,24,26,36H,8-13,15,17H2,1H3,(H,32,37)(H2,29,30,31)
• InChIKey: JIJZITLKCQNICN-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75291056) is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)NC3c5ccccc5CC3O)CC4)nc(N)n2)CC1.

What is the InChIKey of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is JIJZITLKCQNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-33-10-12-34(13-11-33)25-16-23(30-27(29)31-25)20-7-6-18-8-9-35(17-21(18)14-20)28(37)32-26-22-5-3-2-4-19(22)15-24(26)36/h2-7,14,16,24,26,36H,8-13,15,17H2,1H3,(H,32,37)(H2,29,30,31).

What are the key properties of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75291056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).