3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one

C28H31N5O3 — CID 57301966

About 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one

3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 57301966) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
• PubChem CID: 57301966
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CC2Cc3ccccc3C(C3CC3)N2)c1OC
• InChI: InChI=1S/C28H31N5O3/c1-35-24-13-16(11-19-15-31-28(30)33-27(19)29)12-22(26(24)36-2)23(34)10-9-20-14-18-5-3-4-6-21(18)25(32-20)17-7-8-17/h3-6,9-10,12-13,15,17,20,25,32H,7-8,11,14H2,1-2H3,(H4,29,30,31,33)
• InChIKey: POGOVGUDBDRUOY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

The IUPAC name of 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one (CID 57301966) is 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

The canonical SMILES for 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CC2Cc3ccccc3C(C3CC3)N2)c1OC.

What is the InChIKey of 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

The InChIKey is POGOVGUDBDRUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-35-24-13-16(11-19-15-31-28(30)33-27(19)29)12-22(26(24)36-2)23(34)10-9-20-14-18-5-3-4-6-21(18)25(32-20)17-7-8-17/h3-6,9-10,12-13,15,17,20,25,32H,7-8,11,14H2,1-2H3,(H4,29,30,31,33).

What are the key properties of 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 485.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 57301966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).