N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H27F2N7O3 — CID 146498445

About N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146498445) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146498445
• Molecular Formula: C26H27F2N7O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1OCCN(C)C
• InChI: InChI=1S/C26H27F2N7O3/c1-5-25(36)33-19-11-20(23(38-26(27)28)13-22(19)37-9-8-34(2)3)32-24-12-18(29-15-30-24)16-6-7-17-14-31-35(4)21(17)10-16/h5-7,10-15,26H,1,8-9H2,2-4H3,(H,33,36)(H,29,30,32)
• InChIKey: AQENFGKBEAYMDK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146498445) is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1OCCN(C)C.

What is the InChIKey of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is AQENFGKBEAYMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-5-25(36)33-19-11-20(23(38-26(27)28)13-22(19)37-9-8-34(2)3)32-24-12-18(29-15-30-24)16-6-7-17-14-31-35(4)21(17)10-16/h5-7,10-15,26H,1,8-9H2,2-4H3,(H,33,36)(H,29,30,32).

What are the key properties of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 523.54 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).