(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide

C30H32ClFN6O2 — CID 134560316

IUPAC(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIInChI=1S/C30H32ClFN6O2/c1-38(2)14-6-11-28(39)35-20-12-13-27(25(32)16-20)40-21-8-5-7-19(15-21)36-30-34-18-24(31)29(37-30)23-17-33-26-10-4-3-9-22(23)26/h3-4,6,9-13,16-19,21,33H,5,7-8,14-15H2,1-2H3,(H,35,39)(H,34,36,37)/b11-6+/t19-,21-/m1/s1
InChIKeyBECZMWHGUIMQOD-LOFRFSAXSA-N
MW563.08 g/mol
LogP6.28
Rot. Bonds9

About (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 134560316) has the molecular formula C30H32ClFN6O2 and a molecular weight of 563.08 g/mol. Its IUPAC name is (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide
PubChem CID134560316
Molecular FormulaC30H32ClFN6O2
Molecular Weight563.08 g/mol
Exact Mass562.23
IUPAC Name(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIInChI=1S/C30H32ClFN6O2/c1-38(2)14-6-11-28(39)35-20-12-13-27(25(32)16-20)40-21-8-5-7-19(15-21)36-30-34-18-24(31)29(37-30)23-17-33-26-10-4-3-9-22(23)26/h3-4,6,9-13,16-19,21,33H,5,7-8,14-15H2,1-2H3,(H,35,39)(H,34,36,37)/b11-6+/t19-,21-/m1/s1
InChIKeyBECZMWHGUIMQOD-LOFRFSAXSA-N
XLogP6.28
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 134560316) is (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1.
What is the InChIKey of (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is BECZMWHGUIMQOD-LOFRFSAXSA-N. The full InChI is InChI=1S/C30H32ClFN6O2/c1-38(2)14-6-11-28(39)35-20-12-13-27(25(32)16-20)40-21-8-5-7-19(15-21)36-30-34-18-24(31)29(37-30)23-17-33-26-10-4-3-9-22(23)26/h3-4,6,9-13,16-19,21,33H,5,7-8,14-15H2,1-2H3,(H,35,39)(H,34,36,37)/b11-6+/t19-,21-/m1/s1.
What are the key properties of (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 563.08 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134560316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).