1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol

C25H29N5O — CID 175413486

About 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol

1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol (PubChem CID 175413486) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
• PubChem CID: 175413486
• Molecular Formula: C25H29N5O
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.24
• IUPAC Name: 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
• SMILES: OC1CN(c2cc(NCc3ccccc3)ncn2)CCC1N1CCc2ccccc2C1
• InChI: InChI=1S/C25H29N5O/c31-23-17-30(13-11-22(23)29-12-10-20-8-4-5-9-21(20)16-29)25-14-24(27-18-28-25)26-15-19-6-2-1-3-7-19/h1-9,14,18,22-23,31H,10-13,15-17H2,(H,26,27,28)
• InChIKey: CAJPSORDNDEJBU-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol (CID 175413486) is 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol.

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

The canonical SMILES for 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol is OC1CN(c2cc(NCc3ccccc3)ncn2)CCC1N1CCc2ccccc2C1.

What is the InChIKey of 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol?

The InChIKey is CAJPSORDNDEJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c31-23-17-30(13-11-22(23)29-12-10-20-8-4-5-9-21(20)16-29)25-14-24(27-18-28-25)26-15-19-6-2-1-3-7-19/h1-9,14,18,22-23,31H,10-13,15-17H2,(H,26,27,28).

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

1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol has a molecular weight of 415.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol is sourced from PubChem (CID 175413486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).