[5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone

C25H25ClF3N5O4S2 — CID 168888733

IUPAC[5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)c(C(=O)N5CCOCC5)s4)n3)c(Cl)cc2C1
InChIInChI=1S/C25H25ClF3N5O4S2/c1-33-4-3-14-10-18(17(26)9-15(14)13-33)31-24-30-12-16(25(27,28)29)21(32-24)19-11-20(40(2,36)37)22(39-19)23(35)34-5-7-38-8-6-34/h9-12H,3-8,13H2,1-2H3,(H,30,31,32)
InChIKeyNHIMQKYWZFASAF-UHFFFAOYSA-N
MW616.09 g/mol
LogP4.48
Rot. Bonds5

About [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone

[5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone (PubChem CID 168888733) has the molecular formula C25H25ClF3N5O4S2 and a molecular weight of 616.09 g/mol. Its IUPAC name is [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone
PubChem CID168888733
Molecular FormulaC25H25ClF3N5O4S2
Molecular Weight616.09 g/mol
Exact Mass615.10
IUPAC Name[5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)c(C(=O)N5CCOCC5)s4)n3)c(Cl)cc2C1
InChIInChI=1S/C25H25ClF3N5O4S2/c1-33-4-3-14-10-18(17(26)9-15(14)13-33)31-24-30-12-16(25(27,28)29)21(32-24)19-11-20(40(2,36)37)22(39-19)23(35)34-5-7-38-8-6-34/h9-12H,3-8,13H2,1-2H3,(H,30,31,32)
InChIKeyNHIMQKYWZFASAF-UHFFFAOYSA-N
XLogP4.48
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.09
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone (CID 168888733) is [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)c(C(=O)N5CCOCC5)s4)n3)c(Cl)cc2C1.
What is the InChIKey of [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone?
The InChIKey is NHIMQKYWZFASAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O4S2/c1-33-4-3-14-10-18(17(26)9-15(14)13-33)31-24-30-12-16(25(27,28)29)21(32-24)19-11-20(40(2,36)37)22(39-19)23(35)34-5-7-38-8-6-34/h9-12H,3-8,13H2,1-2H3,(H,30,31,32).
What are the key properties of [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone?
[5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone has a molecular weight of 616.09 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfonylthiophen-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 168888733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).