3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one

C30H29ClN6O3 — CID 54454920

About 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one

3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 54454920) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
• PubChem CID: 54454920
• Molecular Formula: C30H29ClN6O3
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-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=CN2CCc3ccccc3C2c2ccc(Cl)nc2)c1OC
• InChI: InChI=1S/C30H29ClN6O3/c1-39-25-15-18(13-21-17-35-30(33)36-29(21)32)14-23(28(25)40-2)24(38)10-12-37-11-9-19-5-3-4-6-22(19)27(37)20-7-8-26(31)34-16-20/h3-8,10,12,14-17,27H,9,11,13H2,1-2H3,(H4,32,33,35,36)
• InChIKey: WXNKXUGLEOTPJU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 129.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

The IUPAC name of 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one (CID 54454920) is 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-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-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

The canonical SMILES for 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-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=CN2CCc3ccccc3C2c2ccc(Cl)nc2)c1OC.

What is the InChIKey of 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

The InChIKey is WXNKXUGLEOTPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-39-25-15-18(13-21-17-35-30(33)36-29(21)32)14-23(28(25)40-2)24(38)10-12-37-11-9-19-5-3-4-6-22(19)27(37)20-7-8-26(31)34-16-20/h3-8,10,12,14-17,27H,9,11,13H2,1-2H3,(H4,32,33,35,36).

What are the key properties of 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?

3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 557.05 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6-chloro-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 54454920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).