N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide

C25H27N7O2 — CID 129064203

About N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide

N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide (PubChem CID 129064203) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide
• PubChem CID: 129064203
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3cc4c(cc3C)CN(C(C)=O)CC4)ncc2C)n1
• InChI: InChI=1S/C25H27N7O2/c1-5-23(34)29-21-7-6-8-22(28-21)30-24-16(3)13-26-25(31-24)27-20-12-18-9-10-32(17(4)33)14-19(18)11-15(20)2/h5-8,11-13H,1,9-10,14H2,2-4H3,(H3,26,27,28,29,30,31,34)
• InChIKey: NERJNHOBQBCERC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide (CID 129064203) is N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cc4c(cc3C)CN(C(C)=O)CC4)ncc2C)n1.

What is the InChIKey of N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?

The InChIKey is NERJNHOBQBCERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-5-23(34)29-21-7-6-8-22(28-21)30-24-16(3)13-26-25(31-24)27-20-12-18-9-10-32(17(4)33)14-19(18)11-15(20)2/h5-8,11-13H,1,9-10,14H2,2-4H3,(H3,26,27,28,29,30,31,34).

What are the key properties of N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?

N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide has a molecular weight of 457.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 129064203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).