4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate

C71H51ClF7N17O12S3 — CID 158482929

IUPAC4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(C3=CCc4c(N)cccc43)n2)c1F.CS(=O)(=O)c1cccc(Nc2ncc(F)c(C3=CCc4c3cccc4[N+](=O)[O-])n2)c1F.CS(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F.O.O=[N+]([O-])c1cccc2c(-c3nc(Cl)ncc3F)c[nH]c12
InChIInChI=1S/C20H14F2N4O4S.C20H16F2N4O2S.C19H13F2N5O3S.C12H6ClFN4O2.H2O/c1-31(29,30)17-7-3-5-15(18(17)22)24-20-23-10-14(21)19(25-20)13-9-8-12-11(13)4-2-6-16(12)26(27)28;1-29(27,28)17-7-3-6-16(18(17)22)25-20-24-10-14(21)19(26-20)13-9-8-12-11(13)4-2-5-15(12)23;1-30(29)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28;13-12-16-5-8(14)10(17-12)7-4-15-11-6(7)2-1-3-9(11)18(19)20;/h2-7,9-10H,8H2,1H3,(H,23,24,25);2-7,9-10H,8,23H2,1H3,(H,24,25,26);2-9,22H,1H3,(H,23,24,25);1-5,15H;1H2
InChIKeyCQOYQGLQWSQQIT-UHFFFAOYSA-N
MW1598.94 g/mol
LogP14.06
Rot. Bonds16

About 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate

4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate (PubChem CID 158482929) has the molecular formula C71H51ClF7N17O12S3 and a molecular weight of 1598.94 g/mol. Its IUPAC name is 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate.

Molecular Properties

Compound Name4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate
PubChem CID158482929
Molecular FormulaC71H51ClF7N17O12S3
Molecular Weight1598.94 g/mol
Exact Mass1597.26
IUPAC Name4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(C3=CCc4c(N)cccc43)n2)c1F.CS(=O)(=O)c1cccc(Nc2ncc(F)c(C3=CCc4c3cccc4[N+](=O)[O-])n2)c1F.CS(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F.O.O=[N+]([O-])c1cccc2c(-c3nc(Cl)ncc3F)c[nH]c12
InChIInChI=1S/C20H14F2N4O4S.C20H16F2N4O2S.C19H13F2N5O3S.C12H6ClFN4O2.H2O/c1-31(29,30)17-7-3-5-15(18(17)22)24-20-23-10-14(21)19(25-20)13-9-8-12-11(13)4-2-6-16(12)26(27)28;1-29(27,28)17-7-3-6-16(18(17)22)25-20-24-10-14(21)19(26-20)13-9-8-12-11(13)4-2-5-15(12)23;1-30(29)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28;13-12-16-5-8(14)10(17-12)7-4-15-11-6(7)2-1-3-9(11)18(19)20;/h2-7,9-10H,8H2,1H3,(H,23,24,25);2-7,9-10H,8,23H2,1H3,(H,24,25,26);2-9,22H,1H3,(H,23,24,25);1-5,15H;1H2
InChIKeyCQOYQGLQWSQQIT-UHFFFAOYSA-N
XLogP14.06
TPSA443.08 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001598.94
LogP ≤ 514.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate with MolForge

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Related Compounds

5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
CID 135240403
N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 135241505
N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 135241509
5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 146403861
5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 146713005
4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine
CID 150147640
N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 151917162
5-chloro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 152023273
5-ethyl-N-(3-ethylsulfonyl-2-fluorophenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 152432652
N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
CID 153289185
5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
CID 156635798
N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
CID 166067142

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate?
The IUPAC name of 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate (CID 158482929) is 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate.
What is the SMILES notation for 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate?
The canonical SMILES for 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate is CS(=O)(=O)c1cccc(Nc2ncc(F)c(C3=CCc4c(N)cccc43)n2)c1F.CS(=O)(=O)c1cccc(Nc2ncc(F)c(C3=CCc4c3cccc4[N+](=O)[O-])n2)c1F.CS(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F.O.O=[N+]([O-])c1cccc2c(-c3nc(Cl)ncc3F)c[nH]c12.
What is the InChIKey of 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate?
The InChIKey is CQOYQGLQWSQQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O4S.C20H16F2N4O2S.C19H13F2N5O3S.C12H6ClFN4O2.H2O/c1-31(29,30)17-7-3-5-15(18(17)22)24-20-23-10-14(21)19(25-20)13-9-8-12-11(13)4-2-6-16(12)26(27)28;1-29(27,28)17-7-3-6-16(18(17)22)25-20-24-10-14(21)19(26-20)13-9-8-12-11(13)4-2-5-15(12)23;1-30(29)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28;13-12-16-5-8(14)10(17-12)7-4-15-11-6(7)2-1-3-9(11)18(19)20;/h2-7,9-10H,8H2,1H3,(H,23,24,25);2-7,9-10H,8,23H2,1H3,(H,24,25,26);2-9,22H,1H3,(H,23,24,25);1-5,15H;1H2.
What are the key properties of 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate?
4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate has a molecular weight of 1598.94 g/mol, XLogP of 14.06, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate is sourced from PubChem (CID 158482929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).