formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide

C33H44N6O2 — CID 143597424

IUPACformaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide
SMILESC=C(/C(C)=C\C)C(C)(C)C(=O)NCc1ccc(-c2cnc(Nc3cccc(C)c3)nc2NCCCNC)cc1.C=O
InChIInChI=1S/C32H42N6O.CH2O/c1-8-23(3)24(4)32(5,6)30(39)35-20-25-13-15-26(16-14-25)28-21-36-31(37-27-12-9-11-22(2)19-27)38-29(28)34-18-10-17-33-7;1-2/h8-9,11-16,19,21,33H,4,10,17-18,20H2,1-3,5-7H3,(H,35,39)(H2,34,36,37,38);1H2/b23-8-;
InChIKeyPQQRXGVMWOFEDB-NOIXLYSASA-N
MW556.76 g/mol
LogP6.20
Rot. Bonds13

About formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide

formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide (PubChem CID 143597424) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide.

Molecular Properties

Compound Nameformaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide
PubChem CID143597424
Molecular FormulaC33H44N6O2
Molecular Weight556.76 g/mol
Exact Mass556.35
IUPAC Nameformaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide
SMILESC=C(/C(C)=C\C)C(C)(C)C(=O)NCc1ccc(-c2cnc(Nc3cccc(C)c3)nc2NCCCNC)cc1.C=O
InChIInChI=1S/C32H42N6O.CH2O/c1-8-23(3)24(4)32(5,6)30(39)35-20-25-13-15-26(16-14-25)28-21-36-31(37-27-12-9-11-22(2)19-27)38-29(28)34-18-10-17-33-7;1-2/h8-9,11-16,19,21,33H,4,10,17-18,20H2,1-3,5-7H3,(H,35,39)(H2,34,36,37,38);1H2/b23-8-;
InChIKeyPQQRXGVMWOFEDB-NOIXLYSASA-N
XLogP6.20
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane
CID 143597382
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658
ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
CID 175430749
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491772
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 58985540
5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 143597473
CID 89325272
CID 89325272
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
2-(3-methylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259140
CID 89325302
CID 89325302

Frequently Asked Questions

What is the IUPAC name of formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide?
The IUPAC name of formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide (CID 143597424) is formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide.
What is the SMILES notation for formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide?
The canonical SMILES for formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide is C=C(/C(C)=C\C)C(C)(C)C(=O)NCc1ccc(-c2cnc(Nc3cccc(C)c3)nc2NCCCNC)cc1.C=O.
What is the InChIKey of formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide?
The InChIKey is PQQRXGVMWOFEDB-NOIXLYSASA-N. The full InChI is InChI=1S/C32H42N6O.CH2O/c1-8-23(3)24(4)32(5,6)30(39)35-20-25-13-15-26(16-14-25)28-21-36-31(37-27-12-9-11-22(2)19-27)38-29(28)34-18-10-17-33-7;1-2/h8-9,11-16,19,21,33H,4,10,17-18,20H2,1-3,5-7H3,(H,35,39)(H2,34,36,37,38);1H2/b23-8-;.
What are the key properties of formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide?
formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide has a molecular weight of 556.76 g/mol, XLogP of 6.20, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(Z)-2,2,4-trimethyl-N-[[4-[4-[3-(methylamino)propylamino]-2-(3-methylanilino)pyrimidin-5-yl]phenyl]methyl]-3-methylidenehex-4-enamide is sourced from PubChem (CID 143597424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).