1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone

C22H27F3N6O2 — CID 169102745

IUPAC1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESNC1CCC(Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIInChI=1S/C22H27F3N6O2/c23-22(24,25)18-10-27-21(30-20(18)28-16-5-2-15(26)3-6-16)29-17-4-1-14-11-31(19(33)12-32)8-7-13(14)9-17/h1,4,9-10,15-16,32H,2-3,5-8,11-12,26H2,(H2,27,28,29,30)
InChIKeyNXRKPNCKZKIFMK-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.80
Rot. Bonds5

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

1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone (PubChem CID 169102745) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
PubChem CID169102745
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESNC1CCC(Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIInChI=1S/C22H27F3N6O2/c23-22(24,25)18-10-27-21(30-20(18)28-16-5-2-15(26)3-6-16)29-17-4-1-14-11-31(19(33)12-32)8-7-13(14)9-17/h1,4,9-10,15-16,32H,2-3,5-8,11-12,26H2,(H2,27,28,29,30)
InChIKeyNXRKPNCKZKIFMK-UHFFFAOYSA-N
XLogP2.80
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone (CID 169102745) is 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is NC1CCC(Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2C(F)(F)F)CC1.
What is the InChIKey of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The InChIKey is NXRKPNCKZKIFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c23-22(24,25)18-10-27-21(30-20(18)28-16-5-2-15(26)3-6-16)29-17-4-1-14-11-31(19(33)12-32)8-7-13(14)9-17/h1,4,9-10,15-16,32H,2-3,5-8,11-12,26H2,(H2,27,28,29,30).
What are the key properties of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone has a molecular weight of 464.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 169102745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).