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

C28H31F2N7O3 — CID 146498526

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

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide (PubChem CID 146498526) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide
• PubChem CID: 146498526
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCN(C)C(C)C
• InChI: InChI=1S/C28H31F2N7O3/c1-6-27(38)35-21-12-22(25(40-28(29)30)14-24(21)39-10-9-36(4)17(2)3)34-26-13-20(31-16-32-26)18-7-8-23-19(11-18)15-33-37(23)5/h6-8,11-17,28H,1,9-10H2,2-5H3,(H,35,38)(H,31,32,34)
• InChIKey: JFKVKBYYIMCWQB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.22
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)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide (CID 146498526) is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCN(C)C(C)C.

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

The InChIKey is JFKVKBYYIMCWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-6-27(38)35-21-12-22(25(40-28(29)30)14-24(21)39-10-9-36(4)17(2)3)34-26-13-20(31-16-32-26)18-7-8-23-19(11-18)15-33-37(23)5/h6-8,11-17,28H,1,9-10H2,2-5H3,(H,35,38)(H,31,32,34).

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

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide has a molecular weight of 551.60 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 146498526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).