(E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C33H37N7O2 — CID 164611038

IUPAC(E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C33H37N7O2/c1-39(2)17-6-10-30(41)36-24-15-13-23(14-16-24)32(42)40-18-5-7-25(21-40)37-33-35-19-27(22-11-12-22)31(38-33)28-20-34-29-9-4-3-8-26(28)29/h3-4,6,8-10,13-16,19-20,22,25,34H,5,7,11-12,17-18,21H2,1-2H3,(H,36,41)(H,35,37,38)/b10-6+/t25-/m1/s1
InChIKeyOMFQNPORJFLVAF-GZKVFJCDSA-N
MW563.71 g/mol
LogP5.28
Rot. Bonds9

About (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 164611038) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID164611038
Molecular FormulaC33H37N7O2
Molecular Weight563.71 g/mol
Exact Mass563.30
IUPAC Name(E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C33H37N7O2/c1-39(2)17-6-10-30(41)36-24-15-13-23(14-16-24)32(42)40-18-5-7-25(21-40)37-33-35-19-27(22-11-12-22)31(38-33)28-20-34-29-9-4-3-8-26(28)29/h3-4,6,8-10,13-16,19-20,22,25,34H,5,7,11-12,17-18,21H2,1-2H3,(H,36,41)(H,35,37,38)/b10-6+/t25-/m1/s1
InChIKeyOMFQNPORJFLVAF-GZKVFJCDSA-N
XLogP5.28
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.28
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-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 164611038) is (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is OMFQNPORJFLVAF-GZKVFJCDSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-39(2)17-6-10-30(41)36-24-15-13-23(14-16-24)32(42)40-18-5-7-25(21-40)37-33-35-19-27(22-11-12-22)31(38-33)28-20-34-29-9-4-3-8-26(28)29/h3-4,6,8-10,13-16,19-20,22,25,34H,5,7,11-12,17-18,21H2,1-2H3,(H,36,41)(H,35,37,38)/b10-6+/t25-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 563.71 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 164611038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).