(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide

C34H32F4N8O4 — CID 155319262

IUPAC(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C34H32F4N8O4/c1-43(2)15-16-44(3)28-18-30(50-34(36,37)38)25(17-29(28)46(48)49)41-33-39-19-26(40-31(47)14-11-21-9-12-22(35)13-10-21)32(42-33)24-20-45(4)27-8-6-5-7-23(24)27/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42)/b14-11+
InChIKeyILYZDTFKMVHMEA-SDNWHVSQSA-N
MW692.67 g/mol
LogP6.97
Rot. Bonds12

About (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 155319262) has the molecular formula C34H32F4N8O4 and a molecular weight of 692.67 g/mol. Its IUPAC name is (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID155319262
Molecular FormulaC34H32F4N8O4
Molecular Weight692.67 g/mol
Exact Mass692.25
IUPAC Name(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C34H32F4N8O4/c1-43(2)15-16-44(3)28-18-30(50-34(36,37)38)25(17-29(28)46(48)49)41-33-39-19-26(40-31(47)14-11-21-9-12-22(35)13-10-21)32(42-33)24-20-45(4)27-8-6-5-7-23(24)27/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42)/b14-11+
InChIKeyILYZDTFKMVHMEA-SDNWHVSQSA-N
XLogP6.97
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 155319262) is (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide is CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ILYZDTFKMVHMEA-SDNWHVSQSA-N. The full InChI is InChI=1S/C34H32F4N8O4/c1-43(2)15-16-44(3)28-18-30(50-34(36,37)38)25(17-29(28)46(48)49)41-33-39-19-26(40-31(47)14-11-21-9-12-22(35)13-10-21)32(42-33)24-20-45(4)27-8-6-5-7-23(24)27/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42)/b14-11+.
What are the key properties of (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 692.67 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 155319262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).