2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane

C28H40ClF6N5O — CID 155686679

IUPAC2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane
SMILESCC.CCC(C)CCN(C)CC(C)C(F)(F)F.O=CN1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1
InChIInChI=1S/C15H12ClF3N4O.C11H22F3N.C2H6/c16-15-21-11-6-23(7-24)5-10(11)14(22-15)20-4-8-2-1-3-9(12(8)17)13(18)19;1-5-9(2)6-7-15(4)8-10(3)11(12,13)14;1-2/h1-3,7,13H,4-6H2,(H,20,21,22);9-10H,5-8H2,1-4H3;1-2H3
InChIKeyAHIRNGCLPPTHHR-UHFFFAOYSA-N
MW612.10 g/mol
LogP7.87
Rot. Bonds11

About 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane

2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane (PubChem CID 155686679) has the molecular formula C28H40ClF6N5O and a molecular weight of 612.10 g/mol. Its IUPAC name is 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane.

Molecular Properties

Compound Name2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane
PubChem CID155686679
Molecular FormulaC28H40ClF6N5O
Molecular Weight612.10 g/mol
Exact Mass611.28
IUPAC Name2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane
SMILESCC.CCC(C)CCN(C)CC(C)C(F)(F)F.O=CN1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1
InChIInChI=1S/C15H12ClF3N4O.C11H22F3N.C2H6/c16-15-21-11-6-23(7-24)5-10(11)14(22-15)20-4-8-2-1-3-9(12(8)17)13(18)19;1-5-9(2)6-7-15(4)8-10(3)11(12,13)14;1-2/h1-3,7,13H,4-6H2,(H,20,21,22);9-10H,5-8H2,1-4H3;1-2H3
InChIKeyAHIRNGCLPPTHHR-UHFFFAOYSA-N
XLogP7.87
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.10
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane with MolForge

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Related Compounds

1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
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1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-ethylurea
CID 44409706
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenethylurea
CID 44409727
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)indoline-1-carboxamide
CID 73670055
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)isoindoline-2-carboxamide
CID 73671528
1-(2-((4-(Dimethylamino)-6-methylpyrimidin-2-yl)amino)ethyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45502833
6-(dimethylamino)-9-(p-tolylmethyl)-2-(trifluoromethyl)-7H-purin-8-one
CID 5271373
6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
CID 11652772
N-Ethyl-4-{6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-YL}piperazine-1-carboxamide
CID 8089647
6-amino-2-(butylamino)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 11638494
6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one
CID 11638823
6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 11696575

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane?
The IUPAC name of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane (CID 155686679) is 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane.
What is the SMILES notation for 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane?
The canonical SMILES for 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane is CC.CCC(C)CCN(C)CC(C)C(F)(F)F.O=CN1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1.
What is the InChIKey of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane?
The InChIKey is AHIRNGCLPPTHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O.C11H22F3N.C2H6/c16-15-21-11-6-23(7-24)5-10(11)14(22-15)20-4-8-2-1-3-9(12(8)17)13(18)19;1-5-9(2)6-7-15(4)8-10(3)11(12,13)14;1-2/h1-3,7,13H,4-6H2,(H,20,21,22);9-10H,5-8H2,1-4H3;1-2H3.
What are the key properties of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane?
2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane has a molecular weight of 612.10 g/mol, XLogP of 7.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane is sourced from PubChem (CID 155686679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).