N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine

C17H18ClF3N4O — CID 175766389

IUPACN-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)cn1)CCN(CCC(F)(F)F)C2
InChIInChI=1S/C17H18ClF3N4O/c1-26-15-7-12-10-25(5-3-17(19,20)21)4-2-11(12)6-14(15)24-16-22-8-13(18)9-23-16/h6-9H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyAPJCZDHVDDDVID-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.19
Rot. Bonds5

About N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine

N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 175766389) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound NameN-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID175766389
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC NameN-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)cn1)CCN(CCC(F)(F)F)C2
InChIInChI=1S/C17H18ClF3N4O/c1-26-15-7-12-10-25(5-3-17(19,20)21)4-2-11(12)6-14(15)24-16-22-8-13(18)9-23-16/h6-9H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyAPJCZDHVDDDVID-UHFFFAOYSA-N
XLogP4.19
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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Related Compounds

2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone
CID 165130114
6-methoxy-2-methyl-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171835
N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462268
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-1-ol
CID 64791802
5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine
CID 141139746
7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 168846390
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
2-(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279846
8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 118272978
2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 66829978
7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846362

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 175766389) is N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine is COc1cc2c(cc1Nc1ncc(Cl)cn1)CCN(CCC(F)(F)F)C2.
What is the InChIKey of N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is APJCZDHVDDDVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-26-15-7-12-10-25(5-3-17(19,20)21)4-2-11(12)6-14(15)24-16-22-8-13(18)9-23-16/h6-9H,2-5,10H2,1H3,(H,22,23,24).
What are the key properties of N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 386.81 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 175766389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).