N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine

C24H22F3N5O — CID 91303299

IUPACN,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine
SMILESC/C(=N\c1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CN(C)C)ncn3)ccc21
InChIInChI=1S/C24H22F3N5O/c1-16(30-19-6-4-5-18(12-19)24(25,26)27)32-10-9-17-11-21(7-8-22(17)32)33-23-13-20(14-31(2)3)28-15-29-23/h4-13,15H,14H2,1-3H3/b30-16+
InChIKeyQSRMFHYVKALTIE-OKCVXOCRSA-N
MW453.47 g/mol
LogP5.90
Rot. Bonds5

About N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine

N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine (PubChem CID 91303299) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine
PubChem CID91303299
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC NameN,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine
SMILESC/C(=N\c1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CN(C)C)ncn3)ccc21
InChIInChI=1S/C24H22F3N5O/c1-16(30-19-6-4-5-18(12-19)24(25,26)27)32-10-9-17-11-21(7-8-22(17)32)33-23-13-20(14-31(2)3)28-15-29-23/h4-13,15H,14H2,1-3H3/b30-16+
InChIKeyQSRMFHYVKALTIE-OKCVXOCRSA-N
XLogP5.90
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Surufatinib
CID 52920501
Acrizanib
CID 59394698
1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
6-(1H-indol-5-yloxy)-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646047
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
5-[(1E)-(methoxyimino)methyl]-6-[(3-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646050
6-[(4-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646051
6-[(6-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646052

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine (CID 91303299) is N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine is C/C(=N\c1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CN(C)C)ncn3)ccc21.
What is the InChIKey of N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine?
The InChIKey is QSRMFHYVKALTIE-OKCVXOCRSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-16(30-19-6-4-5-18(12-19)24(25,26)27)32-10-9-17-11-21(7-8-22(17)32)33-23-13-20(14-31(2)3)28-15-29-23/h4-13,15H,14H2,1-3H3/b30-16+.
What are the key properties of N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine?
N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine has a molecular weight of 453.47 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxypyrimidin-4-yl]methanamine is sourced from PubChem (CID 91303299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).