7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C18H21F3N6O2S — CID 156831472

IUPAC7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESNS(=O)(=O)N1CCc2ccc(NCc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2C1
InChIInChI=1S/C18H21F3N6O2S/c19-18(20,21)15-8-24-16(26-17(15)25-13-3-4-13)9-23-14-2-1-11-5-6-27(30(22,28)29)10-12(11)7-14/h1-2,7-8,13,23H,3-6,9-10H2,(H2,22,28,29)(H,24,25,26)
InChIKeyPOVZXGUYHRMSBJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.24
Rot. Bonds6

About 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 156831472) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID156831472
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESNS(=O)(=O)N1CCc2ccc(NCc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2C1
InChIInChI=1S/C18H21F3N6O2S/c19-18(20,21)15-8-24-16(26-17(15)25-13-3-4-13)9-23-14-2-1-11-5-6-27(30(22,28)29)10-12(11)7-14/h1-2,7-8,13,23H,3-6,9-10H2,(H2,22,28,29)(H,24,25,26)
InChIKeyPOVZXGUYHRMSBJ-UHFFFAOYSA-N
XLogP2.24
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 156831472) is 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is NS(=O)(=O)N1CCc2ccc(NCc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2C1.
What is the InChIKey of 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is POVZXGUYHRMSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c19-18(20,21)15-8-24-16(26-17(15)25-13-3-4-13)9-23-14-2-1-11-5-6-27(30(22,28)29)10-12(11)7-14/h1-2,7-8,13,23H,3-6,9-10H2,(H2,22,28,29)(H,24,25,26).
What are the key properties of 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 442.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 156831472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).