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

C24H23ClN6O — CID 73291834

IUPAC(E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C24H23ClN6O/c1-31(2)12-6-11-22(32)28-16-7-5-8-17(13-16)29-24-27-15-20(25)23(30-24)19-14-26-21-10-4-3-9-18(19)21/h3-11,13-15,26H,12H2,1-2H3,(H,28,32)(H,27,29,30)/b11-6+
InChIKeySODAJWTVOKNCDI-IZZDOVSWSA-N
MW446.94 g/mol
LogP5.08
Rot. Bonds7

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

(E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 73291834) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID73291834
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name(E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C24H23ClN6O/c1-31(2)12-6-11-22(32)28-16-7-5-8-17(13-16)29-24-27-15-20(25)23(30-24)19-14-26-21-10-4-3-9-18(19)21/h3-11,13-15,26H,12H2,1-2H3,(H,28,32)(H,27,29,30)/b11-6+
InChIKeySODAJWTVOKNCDI-IZZDOVSWSA-N
XLogP5.08
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 73291834) is (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.
What is the InChIKey of (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SODAJWTVOKNCDI-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H23ClN6O/c1-31(2)12-6-11-22(32)28-16-7-5-8-17(13-16)29-24-27-15-20(25)23(30-24)19-14-26-21-10-4-3-9-18(19)21/h3-11,13-15,26H,12H2,1-2H3,(H,28,32)(H,27,29,30)/b11-6+.
What are the key properties of (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 446.94 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 73291834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).