4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide

C31H34F3N5O4S — CID 143407611

IUPAC4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCc1ccc(-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)s1.O=CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H26N4O2S.C9H8F3NO2/c1-17-6-7-21(29-17)20-8-9-23-22(25-20)24-18-4-2-5-19(16-18)28-13-3-10-26-11-14-27-15-12-26;10-9(11,12)15-8-3-1-2-7(4-8)5-13-6-14/h2,4-9,16H,3,10-15H2,1H3,(H,23,24,25);1-4,6H,5H2,(H,13,14)
InChIKeySOLSYQJQMNEMAU-UHFFFAOYSA-N
MW629.71 g/mol
LogP6.19
Rot. Bonds12

About 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide

4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide (PubChem CID 143407611) has the molecular formula C31H34F3N5O4S and a molecular weight of 629.71 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
PubChem CID143407611
Molecular FormulaC31H34F3N5O4S
Molecular Weight629.71 g/mol
Exact Mass629.23
IUPAC Name4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCc1ccc(-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)s1.O=CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H26N4O2S.C9H8F3NO2/c1-17-6-7-21(29-17)20-8-9-23-22(25-20)24-18-4-2-5-19(16-18)28-13-3-10-26-11-14-27-15-12-26;10-9(11,12)15-8-3-1-2-7(4-8)5-13-6-14/h2,4-9,16H,3,10-15H2,1H3,(H,23,24,25);1-4,6H,5H2,(H,13,14)
InChIKeySOLSYQJQMNEMAU-UHFFFAOYSA-N
XLogP6.19
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 155565789
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 73389139
N-(3-methoxyphenyl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345902
5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 16036785
5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 16036792
N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(3-thienyl)-2-pyrimidine-amine
CID 19431956
4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 25255913
1-Ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
CID 42629311
4-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 57707542
1-Ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
CID 58228920
1-[4-[[3-(2-Ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 58397042
1-[4-[3-[2-(Methylamino)pyrimidin-4-yl]pyridin-2-yl]oxyphenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 58588509

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
The IUPAC name of 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide (CID 143407611) is 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide is Cc1ccc(-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)s1.O=CNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
The InChIKey is SOLSYQJQMNEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.C9H8F3NO2/c1-17-6-7-21(29-17)20-8-9-23-22(25-20)24-18-4-2-5-19(16-18)28-13-3-10-26-11-14-27-15-12-26;10-9(11,12)15-8-3-1-2-7(4-8)5-13-6-14/h2,4-9,16H,3,10-15H2,1H3,(H,23,24,25);1-4,6H,5H2,(H,13,14).
What are the key properties of 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide has a molecular weight of 629.71 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide is sourced from PubChem (CID 143407611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).