N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C27H29F2N7O2 — CID 158800181

About N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158800181) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158800181
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC(F)F)cc1CCCN(C)C
• InChI: InChI=1S/C27H29F2N7O2/c1-5-25(37)32-21-15-22(24(38-26(28)29)14-17(21)7-6-12-35(2)3)34-27-30-11-10-20(33-27)18-8-9-23-19(13-18)16-31-36(23)4/h5,8-11,13-16,26H,1,6-7,12H2,2-4H3,(H,32,37)(H,30,33,34)
• InChIKey: ITJQCUXWRWIFIB-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.99
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-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 158800181) is N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC(F)F)cc1CCCN(C)C.

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

The InChIKey is ITJQCUXWRWIFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-5-25(37)32-21-15-22(24(38-26(28)29)14-17(21)7-6-12-35(2)3)34-27-30-11-10-20(33-27)18-8-9-23-19(13-18)16-31-36(23)4/h5,8-11,13-16,26H,1,6-7,12H2,2-4H3,(H,32,37)(H,30,33,34).

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

N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 521.57 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158800181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).