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

C35H43N9O3 — CID 57206267

About 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 57206267) has the molecular formula C35H43N9O3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 57206267
• Molecular Formula: C35H43N9O3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.35
• IUPAC Name: 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CN2CCc3ccccc3C2c2cc(CN3CCN(C)CC3)n(C)n2)c1OC
• InChI: InChI=1S/C35H43N9O3/c1-41-13-15-43(16-14-41)22-26-20-29(40-42(26)2)32-27-8-6-5-7-24(27)9-11-44(32)12-10-30(45)28-18-23(19-31(46-3)33(28)47-4)17-25-21-38-35(37)39-34(25)36/h5-8,10,12,18-21,32H,9,11,13-17,22H2,1-4H3,(H4,36,37,38,39)
• InChIKey: FJJMLCKICMMFBP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 140.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 57206267) is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CN2CCc3ccccc3C2c2cc(CN3CCN(C)CC3)n(C)n2)c1OC.

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

The InChIKey is FJJMLCKICMMFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O3/c1-41-13-15-43(16-14-41)22-26-20-29(40-42(26)2)32-27-8-6-5-7-24(27)9-11-44(32)12-10-30(45)28-18-23(19-31(46-3)33(28)47-4)17-25-21-38-35(37)39-34(25)36/h5-8,10,12,18-21,32H,9,11,13-17,22H2,1-4H3,(H4,36,37,38,39).

What are the key properties of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 637.79 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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-[1-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 57206267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).