2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

C20H19F3N4O2S2 — CID 168889300

IUPAC2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)cc2C1
InChIInChI=1S/C20H19F3N4O2S2/c1-27-6-5-12-3-4-14(7-13(12)10-27)25-19-24-9-16(20(21,22)23)18(26-19)17-8-15(11-30-17)31(2,28)29/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25,26)
InChIKeyQPFVXGVMQBSNBW-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.36
Rot. Bonds4

About 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 168889300) has the molecular formula C20H19F3N4O2S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID168889300
Molecular FormulaC20H19F3N4O2S2
Molecular Weight468.53 g/mol
Exact Mass468.09
IUPAC Name2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)cc2C1
InChIInChI=1S/C20H19F3N4O2S2/c1-27-6-5-12-3-4-14(7-13(12)10-27)25-19-24-9-16(20(21,22)23)18(26-19)17-8-15(11-30-17)31(2,28)29/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25,26)
InChIKeyQPFVXGVMQBSNBW-UHFFFAOYSA-N
XLogP4.36
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
Flt3-IN-17
CID 164627080
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164609988
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 164620447
7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 164620981
N-(3-(dimethylamino)propyl)-4-(4-(thiophen-3-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 46890387
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768812
5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768834
Cathepsin C-IN-3
CID 163409158
N-[3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 3233788
N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233996

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 168889300) is 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is CN1CCc2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)cc2C1.
What is the InChIKey of 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is QPFVXGVMQBSNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S2/c1-27-6-5-12-3-4-14(7-13(12)10-27)25-19-24-9-16(20(21,22)23)18(26-19)17-8-15(11-30-17)31(2,28)29/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25,26).
What are the key properties of 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 468.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 168889300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).