N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

C30H33F2N7O2 — CID 121280114

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

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (PubChem CID 121280114) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
• PubChem CID: 121280114
• Molecular Formula: C30H33F2N7O2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H33F2N7O2/c1-5-28(40)34-23-16-24(27(41-29(31)32)17-26(23)38(4)15-14-37(2)3)36-30-33-13-12-22(35-30)21-18-39(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19,29H,1,10-11,14-15H2,2-4H3,(H,34,40)(H,33,35,36)
• InChIKey: MTSNDAZDQYHTRB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.90
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-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (CID 121280114) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C.

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

The InChIKey is MTSNDAZDQYHTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-5-28(40)34-23-16-24(27(41-29(31)32)17-26(23)38(4)15-14-37(2)3)36-30-33-13-12-22(35-30)21-18-39(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19,29H,1,10-11,14-15H2,2-4H3,(H,34,40)(H,33,35,36).

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

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide has a molecular weight of 561.64 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).