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

C22H20ClF3N4OS2 — CID 168889628

IUPAC7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCS(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C3CC3)CC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4OS2/c1-33(31)15-8-19(32-11-15)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)
InChIKeySDGJZUFJHZPXIN-UHFFFAOYSA-N
MW513.01 g/mol
LogP5.88
Rot. Bonds5

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

7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 168889628) has the molecular formula C22H20ClF3N4OS2 and a molecular weight of 513.01 g/mol. Its IUPAC name is 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID168889628
Molecular FormulaC22H20ClF3N4OS2
Molecular Weight513.01 g/mol
Exact Mass512.07
IUPAC Name7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCS(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C3CC3)CC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4OS2/c1-33(31)15-8-19(32-11-15)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)
InChIKeySDGJZUFJHZPXIN-UHFFFAOYSA-N
XLogP5.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170570022
tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168889306
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889079
N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 168888681
5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 168889352
4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889007
N-[5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-3-yl]methanesulfonamide
CID 168889536
7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 170570240
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889226
1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888895
7-[2-[(7-chloro-2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888787
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one
CID 168888537

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 168889628) is 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is CS(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C3CC3)CC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is SDGJZUFJHZPXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4OS2/c1-33(31)15-8-19(32-11-15)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 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 513.01 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 168889628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).