N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

C27H28F2N6O3 — CID 118913125

About N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118913125) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118913125
• Molecular Formula: C27H28F2N6O3
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C27H28F2N6O3/c1-5-25(36)31-21-14-20(23(37-4)15-24(21)38-13-12-34(2)3)33-27-30-11-10-19(32-27)18-16-35(26(28)29)22-9-7-6-8-17(18)22/h5-11,14-16,26H,1,12-13H2,2-4H3,(H,31,36)(H,30,32,33)
• InChIKey: JLKBBMLXFCEYOV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 118913125) is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN(C)C.

What is the InChIKey of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is JLKBBMLXFCEYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-5-25(36)31-21-14-20(23(37-4)15-24(21)38-13-12-34(2)3)33-27-30-11-10-19(32-27)18-16-35(26(28)29)22-9-7-6-8-17(18)22/h5-11,14-16,26H,1,12-13H2,2-4H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 522.56 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118913125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).