(E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide

C53H46FN13O5 — CID 144646396

IUPAC(E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide
SMILESCN(C)C/C=C(\C#N)C(=O)N1CCCC(Nc2ncnc(N)c2-c2ccc(Oc3cccc(/C=C(\C#N)C(=O)Nc4ccc(F)c(Oc5ncnc(N)c5-c5ccc(Oc6ccccc6)nc5)c4)c3)cc2)C1
InChIInChI=1S/C53H46FN13O5/c1-66(2)23-21-35(27-55)53(69)67-22-7-9-39(30-67)64-50-46(48(57)60-31-62-50)34-13-17-41(18-14-34)70-42-12-6-8-33(25-42)24-37(28-56)51(68)65-38-16-19-43(54)44(26-38)72-52-47(49(58)61-32-63-52)36-15-20-45(59-29-36)71-40-10-4-3-5-11-40/h3-6,8,10-21,24-26,29,31-32,39H,7,9,22-23,30H2,1-2H3,(H,65,68)(H2,58,61,63)(H3,57,60,62,64)/b35-21+,37-24+
InChIKeyPVURKYFXWLUSIX-XFXDPRBNSA-N
MW964.04 g/mol
LogP8.64
Rot. Bonds16

About (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide

(E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide (PubChem CID 144646396) has the molecular formula C53H46FN13O5 and a molecular weight of 964.04 g/mol. Its IUPAC name is (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide
PubChem CID144646396
Molecular FormulaC53H46FN13O5
Molecular Weight964.04 g/mol
Exact Mass963.37
IUPAC Name(E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide
SMILESCN(C)C/C=C(\C#N)C(=O)N1CCCC(Nc2ncnc(N)c2-c2ccc(Oc3cccc(/C=C(\C#N)C(=O)Nc4ccc(F)c(Oc5ncnc(N)c5-c5ccc(Oc6ccccc6)nc5)c4)c3)cc2)C1
InChIInChI=1S/C53H46FN13O5/c1-66(2)23-21-35(27-55)53(69)67-22-7-9-39(30-67)64-50-46(48(57)60-31-62-50)34-13-17-41(18-14-34)70-42-12-6-8-33(25-42)24-37(28-56)51(68)65-38-16-19-43(54)44(26-38)72-52-47(49(58)61-32-63-52)36-15-20-45(59-29-36)71-40-10-4-3-5-11-40/h3-6,8,10-21,24-26,29,31-32,39H,7,9,22-23,30H2,1-2H3,(H,65,68)(H2,58,61,63)(H3,57,60,62,64)/b35-21+,37-24+
InChIKeyPVURKYFXWLUSIX-XFXDPRBNSA-N
XLogP8.64
TPSA256.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.04
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-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)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide (CID 144646396) is (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide is CN(C)C/C=C(\C#N)C(=O)N1CCCC(Nc2ncnc(N)c2-c2ccc(Oc3cccc(/C=C(\C#N)C(=O)Nc4ccc(F)c(Oc5ncnc(N)c5-c5ccc(Oc6ccccc6)nc5)c4)c3)cc2)C1.
What is the InChIKey of (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide?
The InChIKey is PVURKYFXWLUSIX-XFXDPRBNSA-N. The full InChI is InChI=1S/C53H46FN13O5/c1-66(2)23-21-35(27-55)53(69)67-22-7-9-39(30-67)64-50-46(48(57)60-31-62-50)34-13-17-41(18-14-34)70-42-12-6-8-33(25-42)24-37(28-56)51(68)65-38-16-19-43(54)44(26-38)72-52-47(49(58)61-32-63-52)36-15-20-45(59-29-36)71-40-10-4-3-5-11-40/h3-6,8,10-21,24-26,29,31-32,39H,7,9,22-23,30H2,1-2H3,(H,65,68)(H2,58,61,63)(H3,57,60,62,64)/b35-21+,37-24+.
What are the key properties of (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide?
(E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide has a molecular weight of 964.04 g/mol, XLogP of 8.64, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-[4-amino-6-[[1-[(E)-2-cyano-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]pyrimidin-5-yl]phenoxy]phenyl]-N-[3-[6-amino-5-(6-phenoxy-3-pyridinyl)pyrimidin-4-yl]oxy-4-fluorophenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 144646396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).