N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide

C31H32F2N6O4 — CID 154939870

About N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide

N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide (PubChem CID 154939870) has the molecular formula C31H32F2N6O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide
• PubChem CID: 154939870
• Molecular Formula: C31H32F2N6O4
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cncc(C)c1Nc1cc2cc(NCCN(C)C)c(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2cn1
• InChI: InChI=1S/C31H32F2N6O4/c1-7-26(40)37-22-16-34-14-17(2)30(22)38-25-12-18-11-21(35-8-9-39(3)4)20(10-19(18)15-36-25)31(41)27-28(32)23(42-5)13-24(43-6)29(27)33/h7,10-16,35H,1,8-9H2,2-6H3,(H,37,40)(H,34,36,38)
• InChIKey: POTJDZSZCKAZAM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide (CID 154939870) is N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cncc(C)c1Nc1cc2cc(NCCN(C)C)c(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2cn1.

What is the InChIKey of N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide?

The InChIKey is POTJDZSZCKAZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O4/c1-7-26(40)37-22-16-34-14-17(2)30(22)38-25-12-18-11-21(35-8-9-39(3)4)20(10-19(18)15-36-25)31(41)27-28(32)23(42-5)13-24(43-6)29(27)33/h7,10-16,35H,1,8-9H2,2-6H3,(H,37,40)(H,34,36,38).

What are the key properties of N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide?

N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide has a molecular weight of 590.63 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[2-(dimethylamino)ethylamino]isoquinolin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 154939870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).