N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide

C28H28F2N8O2 — CID 121280353

About N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide

N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide (PubChem CID 121280353) has the molecular formula C28H28F2N8O2 and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide
• PubChem CID: 121280353
• Molecular Formula: C28H28F2N8O2
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C#N)ccc34)n2)c(OC(F)F)cc1NCCN(C)C
• InChI: InChI=1S/C28H28F2N8O2/c1-5-26(39)34-22-13-23(25(40-27(29)30)14-21(22)32-10-11-37(2)3)36-28-33-9-8-20(35-28)19-16-38(4)24-12-17(15-31)6-7-18(19)24/h5-9,12-14,16,27,32H,1,10-11H2,2-4H3,(H,34,39)(H,33,35,36)
• InChIKey: ZSYQFWXCOWACTI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 120.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
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-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide (CID 121280353) is N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C#N)ccc34)n2)c(OC(F)F)cc1NCCN(C)C.

What is the InChIKey of N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide?

The InChIKey is ZSYQFWXCOWACTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-5-26(39)34-22-13-23(25(40-27(29)30)14-21(22)32-10-11-37(2)3)36-28-33-9-8-20(35-28)19-16-38(4)24-12-17(15-31)6-7-18(19)24/h5-9,12-14,16,27,32H,1,10-11H2,2-4H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide?

N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide has a molecular weight of 546.58 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).