N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H27N5O2 — CID 148718366

IUPACN-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCC)c3)ncc2C)c1
InChIInChI=1S/C24H27N5O2/c1-4-6-13-31-21-12-8-11-20(15-21)28-24-25-16-17(3)23(29-24)27-19-10-7-9-18(14-19)26-22(30)5-2/h5,7-12,14-16H,2,4,6,13H2,1,3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyNYOSUYZWOCADOM-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.58
Rot. Bonds10

About N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 148718366) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID148718366
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCC)c3)ncc2C)c1
InChIInChI=1S/C24H27N5O2/c1-4-6-13-31-21-12-8-11-20(15-21)28-24-25-16-17(3)23(29-24)27-19-10-7-9-18(14-19)26-22(30)5-2/h5,7-12,14-16H,2,4,6,13H2,1,3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyNYOSUYZWOCADOM-UHFFFAOYSA-N
XLogP5.58
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-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

Related Compounds

tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate
CID 123626021
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 143919297
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[2-[2-[3-[5-[(2S)-4-acetamido-3-methylthiolan-2-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
CID 139565522

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 148718366) is N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCC)c3)ncc2C)c1.
What is the InChIKey of N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NYOSUYZWOCADOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-4-6-13-31-21-12-8-11-20(15-21)28-24-25-16-17(3)23(29-24)27-19-10-7-9-18(14-19)26-22(30)5-2/h5,7-12,14-16H,2,4,6,13H2,1,3H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 417.51 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 148718366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).