cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H22F3N5O — CID 118906014

IUPACcyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CC1)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)17-10-25-20(28-18(17)26-15-5-6-15)27-16-4-3-14-11-29(8-7-13(14)9-16)19(30)12-1-2-12/h3-4,9-10,12,15H,1-2,5-8,11H2,(H2,25,26,27,28)
InChIKeyGRTFKDHDCWBEHV-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.11
Rot. Bonds5

About cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118906014) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118906014
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Namecyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CC1)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)17-10-25-20(28-18(17)26-15-5-6-15)27-16-4-3-14-11-29(8-7-13(14)9-16)19(30)12-1-2-12/h3-4,9-10,12,15H,1-2,5-8,11H2,(H2,25,26,27,28)
InChIKeyGRTFKDHDCWBEHV-UHFFFAOYSA-N
XLogP4.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118906014) is cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1CC1)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1.
What is the InChIKey of cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is GRTFKDHDCWBEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)17-10-25-20(28-18(17)26-15-5-6-15)27-16-4-3-14-11-29(8-7-13(14)9-16)19(30)12-1-2-12/h3-4,9-10,12,15H,1-2,5-8,11H2,(H2,25,26,27,28).
What are the key properties of cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 417.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 118906014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).