3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide

C26H36N6O — CID 53188796

About 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide (PubChem CID 53188796) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide
• PubChem CID: 53188796
• Molecular Formula: C26H36N6O
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.30
• IUPAC Name: 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide
• SMILES: O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCCN1CCc2ccccc2C1
• InChI: InChI=1S/C26H36N6O/c33-26(27-12-16-31-13-11-21-3-1-2-4-22(21)18-31)8-5-20-9-14-32(15-10-20)25-17-24(28-19-29-25)30-23-6-7-23/h1-4,17,19-20,23H,5-16,18H2,(H,27,33)(H,28,29,30)
• InChIKey: XWWNNGHXDKENNH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide (CID 53188796) is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide.

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

The canonical SMILES for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide is O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCCN1CCc2ccccc2C1.

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

The InChIKey is XWWNNGHXDKENNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c33-26(27-12-16-31-13-11-21-3-1-2-4-22(21)18-31)8-5-20-9-14-32(15-10-20)25-17-24(28-19-29-25)30-23-6-7-23/h1-4,17,19-20,23H,5-16,18H2,(H,27,33)(H,28,29,30).

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

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide has a molecular weight of 448.62 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide is sourced from PubChem (CID 53188796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).