2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane

C31H49FN6O — CID 143597382

IUPAC2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane
SMILESC=O.CC(C)(C)C.CCC.CNCCCNc1nc(Nc2cccc(C)c2)ncc1-c1ccc(NC)c(F)c1
InChIInChI=1S/C22H27FN6.C5H12.C3H8.CH2O/c1-15-6-4-7-17(12-15)28-22-27-14-18(21(29-22)26-11-5-10-24-2)16-8-9-20(25-3)19(23)13-16;1-5(2,3)4;1-3-2;1-2/h4,6-9,12-14,24-25H,5,10-11H2,1-3H3,(H2,26,27,28,29);1-4H3;3H2,1-2H3;1H2
InChIKeyVOWJLPCPMCCMEC-UHFFFAOYSA-N
MW540.77 g/mol
LogP7.68
Rot. Bonds9

About 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane

2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane (PubChem CID 143597382) has the molecular formula C31H49FN6O and a molecular weight of 540.77 g/mol. Its IUPAC name is 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane.

Molecular Properties

Compound Name2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane
PubChem CID143597382
Molecular FormulaC31H49FN6O
Molecular Weight540.77 g/mol
Exact Mass540.40
IUPAC Name2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane
SMILESC=O.CC(C)(C)C.CCC.CNCCCNc1nc(Nc2cccc(C)c2)ncc1-c1ccc(NC)c(F)c1
InChIInChI=1S/C22H27FN6.C5H12.C3H8.CH2O/c1-15-6-4-7-17(12-15)28-22-27-14-18(21(29-22)26-11-5-10-24-2)16-8-9-20(25-3)19(23)13-16;1-5(2,3)4;1-3-2;1-2/h4,6-9,12-14,24-25H,5,10-11H2,1-3H3,(H2,26,27,28,29);1-4H3;3H2,1-2H3;1H2
InChIKeyVOWJLPCPMCCMEC-UHFFFAOYSA-N
XLogP7.68
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-N,5-dimethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;ethane
CID 91476448
CID 173493785
CID 173493785
ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
CID 175430749
5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 123654426
CID 173493794
CID 173493794
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123226254
1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 24992746
5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine
CID 143453226
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane?
The IUPAC name of 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) is 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane.
What is the SMILES notation for 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane?
The canonical SMILES for 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane is C=O.CC(C)(C)C.CCC.CNCCCNc1nc(Nc2cccc(C)c2)ncc1-c1ccc(NC)c(F)c1.
What is the InChIKey of 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane?
The InChIKey is VOWJLPCPMCCMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6.C5H12.C3H8.CH2O/c1-15-6-4-7-17(12-15)28-22-27-14-18(21(29-22)26-11-5-10-24-2)16-8-9-20(25-3)19(23)13-16;1-5(2,3)4;1-3-2;1-2/h4,6-9,12-14,24-25H,5,10-11H2,1-3H3,(H2,26,27,28,29);1-4H3;3H2,1-2H3;1H2.
What are the key properties of 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane?
2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane has a molecular weight of 540.77 g/mol, XLogP of 7.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane is sourced from PubChem (CID 143597382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).