N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

C43H45ClF7N9OS4 — CID 172575586

IUPACN-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCC.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)c(Cl)c2)CC1.CSc1csc(-c2nc(Nc3cc4c(cc3F)CCN(C)C4)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N5OS2.C20H18F4N4S2.C2H6/c1-29-5-7-30(8-6-29)13-3-4-17(16(22)9-13)27-20-26-11-15(21(23,24)25)19(28-20)18-10-14(12-32-18)33(2)31;1-28-4-3-11-5-15(21)16(6-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(29-2)10-30-17;1-2/h3-4,9-12H,5-8H2,1-2H3,(H,26,27,28);5-8,10H,3-4,9H2,1-2H3,(H,25,26,27);1-2H3
InChIKeyNKXDTFIBQBHFMD-UHFFFAOYSA-N
MW1000.60 g/mol
LogP11.95
Rot. Bonds9

About N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 172575586) has the molecular formula C43H45ClF7N9OS4 and a molecular weight of 1000.60 g/mol. Its IUPAC name is N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID172575586
Molecular FormulaC43H45ClF7N9OS4
Molecular Weight1000.60 g/mol
Exact Mass999.22
IUPAC NameN-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCC.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)c(Cl)c2)CC1.CSc1csc(-c2nc(Nc3cc4c(cc3F)CCN(C)C4)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N5OS2.C20H18F4N4S2.C2H6/c1-29-5-7-30(8-6-29)13-3-4-17(16(22)9-13)27-20-26-11-15(21(23,24)25)19(28-20)18-10-14(12-32-18)33(2)31;1-28-4-3-11-5-15(21)16(6-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(29-2)10-30-17;1-2/h3-4,9-12H,5-8H2,1-2H3,(H,26,27,28);5-8,10H,3-4,9H2,1-2H3,(H,25,26,27);1-2H3
InChIKeyNKXDTFIBQBHFMD-UHFFFAOYSA-N
XLogP11.95
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.60
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine with MolForge

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Related Compounds

US20250144094, Example 95
CID 168888642
US20250144094, Example 90
CID 168889153
US20250144094, Example 108
CID 168889654
US20250144094, Example 100
CID 169857860
US20250144094, Example 104
CID 170569962
US20250144094, Example 78
CID 170570232
US20250144094, Example 112
CID 176299115
2-[7-[[7-(3-chloro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide;7-(3-chloro-2-pyridinyl)-N-[4,4-dimethyl-2-(2-methylsulfonylethyl)-1,3-dihydroisoquinolin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;N,N-diethyl-4-[7-[[7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]butane-1-sulfonamide;2-[4,4-dimethyl-7-[[7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-dihydroisoquinolin-2-yl]ethanesulfonamide;N-[2-(3-ethylsulfonylpropyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 157870358
6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 168888602
7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 168889001
bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide
CID 168889222
7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 168889628

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 172575586) is N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is CC.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)c(Cl)c2)CC1.CSc1csc(-c2nc(Nc3cc4c(cc3F)CCN(C)C4)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is NKXDTFIBQBHFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5OS2.C20H18F4N4S2.C2H6/c1-29-5-7-30(8-6-29)13-3-4-17(16(22)9-13)27-20-26-11-15(21(23,24)25)19(28-20)18-10-14(12-32-18)33(2)31;1-28-4-3-11-5-15(21)16(6-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(29-2)10-30-17;1-2/h3-4,9-12H,5-8H2,1-2H3,(H,26,27,28);5-8,10H,3-4,9H2,1-2H3,(H,25,26,27);1-2H3.
What are the key properties of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 1000.60 g/mol, XLogP of 11.95, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane;6-fluoro-2-methyl-N-[4-(4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 172575586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).