6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine

C28H34N6 — CID 170207503

About 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine

6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 170207503) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
• PubChem CID: 170207503
• Molecular Formula: C28H34N6
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.28
• IUPAC Name: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
• SMILES: c1cc(Nc2cc(N3CCC(N4CCc5ccccc5C4)CC3)ncn2)cc(N2CCCC2)c1
• InChI: InChI=1S/C28H34N6/c1-2-7-23-20-34(15-10-22(23)6-1)25-11-16-33(17-12-25)28-19-27(29-21-30-28)31-24-8-5-9-26(18-24)32-13-3-4-14-32/h1-2,5-9,18-19,21,25H,3-4,10-17,20H2,(H,29,30,31)
• InChIKey: OOCPHLFHZJGPDX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 47.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?

The IUPAC name of 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine (CID 170207503) is 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine.

What is the SMILES notation for 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?

The canonical SMILES for 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine is c1cc(Nc2cc(N3CCC(N4CCc5ccccc5C4)CC3)ncn2)cc(N2CCCC2)c1.

What is the InChIKey of 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?

The InChIKey is OOCPHLFHZJGPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-2-7-23-20-34(15-10-22(23)6-1)25-11-16-33(17-12-25)28-19-27(29-21-30-28)31-24-8-5-9-26(18-24)32-13-3-4-14-32/h1-2,5-9,18-19,21,25H,3-4,10-17,20H2,(H,29,30,31).

What are the key properties of 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?

6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 454.62 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 170207503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).