N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane

C32H46N6O3 — CID 143919297

IUPACN-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(C)(C)COCC(C)(C)CN)c3)ncc2C)c1.CC
InChIInChI=1S/C30H40N6O3.C2H6/c1-7-26(37)33-22-10-8-11-23(14-22)34-27-21(2)16-32-28(36-27)35-24-12-9-13-25(15-24)39-20-30(5,6)19-38-18-29(3,4)17-31;1-2/h7-16H,1,17-20,31H2,2-6H3,(H,33,37)(H2,32,34,35,36);1-2H3
InChIKeyFUBHRMPZZRIIFG-UHFFFAOYSA-N
MW562.76 g/mol
LogP6.83
Rot. Bonds14

About N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane

N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane (PubChem CID 143919297) has the molecular formula C32H46N6O3 and a molecular weight of 562.76 g/mol. Its IUPAC name is N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane.

Molecular Properties

Compound NameN-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
PubChem CID143919297
Molecular FormulaC32H46N6O3
Molecular Weight562.76 g/mol
Exact Mass562.36
IUPAC NameN-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(C)(C)COCC(C)(C)CN)c3)ncc2C)c1.CC
InChIInChI=1S/C30H40N6O3.C2H6/c1-7-26(37)33-22-10-8-11-23(14-22)34-27-21(2)16-32-28(36-27)35-24-12-9-13-25(15-24)39-20-30(5,6)19-38-18-29(3,4)17-31;1-2/h7-16H,1,17-20,31H2,2-6H3,(H,33,37)(H2,32,34,35,36);1-2H3
InChIKeyFUBHRMPZZRIIFG-UHFFFAOYSA-N
XLogP6.83
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane 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

N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
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-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
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
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-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?
The IUPAC name of 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) is N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane.
What is the SMILES notation for N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?
The canonical SMILES for N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(C)(C)COCC(C)(C)CN)c3)ncc2C)c1.CC.
What is the InChIKey of N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?
The InChIKey is FUBHRMPZZRIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3.C2H6/c1-7-26(37)33-22-10-8-11-23(14-22)34-27-21(2)16-32-28(36-27)35-24-12-9-13-25(15-24)39-20-30(5,6)19-38-18-29(3,4)17-31;1-2/h7-16H,1,17-20,31H2,2-6H3,(H,33,37)(H2,32,34,35,36);1-2H3.
What are the key properties of N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane has a molecular weight of 562.76 g/mol, XLogP of 6.83, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 143919297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).