2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

C22H20F4N4O2S2 — CID 168888736

IUPAC2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3F)CN(C3CC3)CC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O2S2/c1-34(31,32)15-8-19(33-11-15)20-16(22(24,25)26)9-27-21(29-20)28-18-7-12-4-5-30(14-2-3-14)10-13(12)6-17(18)23/h6-9,11,14H,2-5,10H2,1H3,(H,27,28,29)
InChIKeyRJUBUWVRTPJHPK-UHFFFAOYSA-N
MW512.55 g/mol
LogP5.03
Rot. Bonds5

About 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 168888736) has the molecular formula C22H20F4N4O2S2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID168888736
Molecular FormulaC22H20F4N4O2S2
Molecular Weight512.55 g/mol
Exact Mass512.10
IUPAC Name2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3F)CN(C3CC3)CC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O2S2/c1-34(31,32)15-8-19(33-11-15)20-16(22(24,25)26)9-27-21(29-20)28-18-7-12-4-5-30(14-2-3-14)10-13(12)6-17(18)23/h6-9,11,14H,2-5,10H2,1H3,(H,27,28,29)
InChIKeyRJUBUWVRTPJHPK-UHFFFAOYSA-N
XLogP5.03
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 168888736) is 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is CS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3F)CN(C3CC3)CC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is RJUBUWVRTPJHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S2/c1-34(31,32)15-8-19(33-11-15)20-16(22(24,25)26)9-27-21(29-20)28-18-7-12-4-5-30(14-2-3-14)10-13(12)6-17(18)23/h6-9,11,14H,2-5,10H2,1H3,(H,27,28,29).
What are the key properties of 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 512.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-fluoro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 168888736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).