1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C31H36N8O3 — CID 54183597

About 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 54183597) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 54183597
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CN2CCc3ccccc3C2c2cn(C)nc2N(C)C)c1OC
• InChI: InChI=1S/C31H36N8O3/c1-37(2)30-24(18-38(3)36-30)27-22-9-7-6-8-20(22)10-12-39(27)13-11-25(40)23-15-19(16-26(41-4)28(23)42-5)14-21-17-34-31(33)35-29(21)32/h6-9,11,13,15-18,27H,10,12,14H2,1-5H3,(H4,32,33,34,35)
• InChIKey: PDONWIOXPHOKRL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 137.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 54183597) is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CN2CCc3ccccc3C2c2cn(C)nc2N(C)C)c1OC.

What is the InChIKey of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is PDONWIOXPHOKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-37(2)30-24(18-38(3)36-30)27-22-9-7-6-8-20(22)10-12-39(27)13-11-25(40)23-15-19(16-26(41-4)28(23)42-5)14-21-17-34-31(33)35-29(21)32/h6-9,11,13,15-18,27H,10,12,14H2,1-5H3,(H4,32,33,34,35).

What are the key properties of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 568.68 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[3-(dimethylamino)-1-methylpyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 54183597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).