1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine

C37H38Cl2F2N11O4S+ — CID 175634889

IUPAC1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine
SMILESCn1cc(S(=O)(=O)c2ccccc2)c(-c2cc(Cl)[n+](OC3(C)CCN(CCOc4ccccc4Cc4cn(C(F)F)nc4-c4cc(Cl)nc(N)n4)CC3)c(N)n2)n1
InChIInChI=1S/C37H37Cl2F2N11O4S/c1-37(56-52-31(39)20-27(45-36(52)43)33-29(22-49(2)47-33)57(53,54)25-9-4-3-5-10-25)12-14-50(15-13-37)16-17-55-28-11-7-6-8-23(28)18-24-21-51(34(40)41)48-32(24)26-19-30(38)46-35(42)44-26/h3-11,19-22,34,43H,12-18H2,1-2H3,(H2,42,44,46)/p+1
InChIKeyRFHRSSBDEFXAMB-UHFFFAOYSA-O
MW841.75 g/mol
LogP5.08
Rot. Bonds13

About 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine

1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine (PubChem CID 175634889) has the molecular formula C37H38Cl2F2N11O4S+ and a molecular weight of 841.75 g/mol. Its IUPAC name is 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine.

Molecular Properties

Compound Name1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine
PubChem CID175634889
Molecular FormulaC37H38Cl2F2N11O4S+
Molecular Weight841.75 g/mol
Exact Mass840.22
IUPAC Name1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine
SMILESCn1cc(S(=O)(=O)c2ccccc2)c(-c2cc(Cl)[n+](OC3(C)CCN(CCOc4ccccc4Cc4cn(C(F)F)nc4-c4cc(Cl)nc(N)n4)CC3)c(N)n2)n1
InChIInChI=1S/C37H37Cl2F2N11O4S/c1-37(56-52-31(39)20-27(45-36(52)43)33-29(22-49(2)47-33)57(53,54)25-9-4-3-5-10-25)12-14-50(15-13-37)16-17-55-28-11-7-6-8-23(28)18-24-21-51(34(40)41)48-32(24)26-19-30(38)46-35(42)44-26/h3-11,19-22,34,43H,12-18H2,1-2H3,(H2,42,44,46)/p+1
InChIKeyRFHRSSBDEFXAMB-UHFFFAOYSA-O
XLogP5.08
TPSA186.07 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.75
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine?
The IUPAC name of 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine (CID 175634889) is 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine.
What is the SMILES notation for 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine?
The canonical SMILES for 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine is Cn1cc(S(=O)(=O)c2ccccc2)c(-c2cc(Cl)[n+](OC3(C)CCN(CCOc4ccccc4Cc4cn(C(F)F)nc4-c4cc(Cl)nc(N)n4)CC3)c(N)n2)n1.
What is the InChIKey of 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine?
The InChIKey is RFHRSSBDEFXAMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H37Cl2F2N11O4S/c1-37(56-52-31(39)20-27(45-36(52)43)33-29(22-49(2)47-33)57(53,54)25-9-4-3-5-10-25)12-14-50(15-13-37)16-17-55-28-11-7-6-8-23(28)18-24-21-51(34(40)41)48-32(24)26-19-30(38)46-35(42)44-26/h3-11,19-22,34,43H,12-18H2,1-2H3,(H2,42,44,46)/p+1.
What are the key properties of 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine?
1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine has a molecular weight of 841.75 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine is sourced from PubChem (CID 175634889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).