4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine

C24H21F3N6O — CID 66551302

IUPAC4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(NCCc4c[nH]c5ccc(OC(F)(F)F)cc45)n3)ccc2[nH]1
InChIInChI=1S/C24H21F3N6O/c1-14-10-16-11-17(2-4-20(16)31-14)32-22-7-9-29-23(33-22)28-8-6-15-13-30-21-5-3-18(12-19(15)21)34-24(25,26)27/h2-5,7,9-13,30-31H,6,8H2,1H3,(H2,28,29,32,33)
InChIKeyOSIYDTKPWOXIFG-UHFFFAOYSA-N
MW466.47 g/mol
LogP6.04
Rot. Bonds7

About 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine

4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine (PubChem CID 66551302) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
PubChem CID66551302
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(NCCc4c[nH]c5ccc(OC(F)(F)F)cc45)n3)ccc2[nH]1
InChIInChI=1S/C24H21F3N6O/c1-14-10-16-11-17(2-4-20(16)31-14)32-22-7-9-29-23(33-22)28-8-6-15-13-30-21-5-3-18(12-19(15)21)34-24(25,26)27/h2-5,7,9-13,30-31H,6,8H2,1H3,(H2,28,29,32,33)
InChIKeyOSIYDTKPWOXIFG-UHFFFAOYSA-N
XLogP6.04
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine (CID 66551302) is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine is Cc1cc2cc(Nc3ccnc(NCCc4c[nH]c5ccc(OC(F)(F)F)cc45)n3)ccc2[nH]1.
What is the InChIKey of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is OSIYDTKPWOXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14-10-16-11-17(2-4-20(16)31-14)32-22-7-9-29-23(33-22)28-8-6-15-13-30-21-5-3-18(12-19(15)21)34-24(25,26)27/h2-5,7,9-13,30-31H,6,8H2,1H3,(H2,28,29,32,33).
What are the key properties of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 466.47 g/mol, XLogP of 6.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66551302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).