1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone

C21H25F3N6O — CID 169102795

IUPAC1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc21
InChIInChI=1S/C21H25F3N6O/c1-12(31)30-9-8-13-10-16(6-7-18(13)30)28-20-26-11-17(21(22,23)24)19(29-20)27-15-4-2-14(25)3-5-15/h6-7,10-11,14-15H,2-5,8-9,25H2,1H3,(H2,26,27,28,29)
InChIKeyNSSXXNQRAYKGAQ-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.83
Rot. Bonds4

About 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone

1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 169102795) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
PubChem CID169102795
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc21
InChIInChI=1S/C21H25F3N6O/c1-12(31)30-9-8-13-10-16(6-7-18(13)30)28-20-26-11-17(21(22,23)24)19(29-20)27-15-4-2-14(25)3-5-15/h6-7,10-11,14-15H,2-5,8-9,25H2,1H3,(H2,26,27,28,29)
InChIKeyNSSXXNQRAYKGAQ-UHFFFAOYSA-N
XLogP3.83
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone (CID 169102795) is 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc21.
What is the InChIKey of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is NSSXXNQRAYKGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-12(31)30-9-8-13-10-16(6-7-18(13)30)28-20-26-11-17(21(22,23)24)19(29-20)27-15-4-2-14(25)3-5-15/h6-7,10-11,14-15H,2-5,8-9,25H2,1H3,(H2,26,27,28,29).
What are the key properties of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 434.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 169102795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).