3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine

C60H51Cl3F4N16O4S2 — CID 162033688

IUPAC3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](N)C4)n3)c3cc(C#N)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(C#N)cc(F)c32)cc1.Clc1ccnc(Cl)n1
InChIInChI=1S/C30H25ClF2N8O2S.C26H24F2N6O2S.C4H2Cl2N2/c1-17-5-7-21(8-6-17)44(42,43)41-16-23(22-11-18(14-34)12-24(32)27(22)41)28-36-15-25(33)29(40-28)38-20-4-2-3-19(13-20)37-26-9-10-35-30(31)39-26;1-15-5-7-19(8-6-15)37(35,36)34-14-21(20-9-16(12-29)10-22(27)24(20)34)25-31-13-23(28)26(33-25)32-18-4-2-3-17(30)11-18;5-3-1-2-7-4(6)8-3/h5-12,15-16,19-20H,2-4,13H2,1H3,(H,35,37,39)(H,36,38,40);5-10,13-14,17-18H,2-4,11,30H2,1H3,(H,31,32,33);1-2H/t19-,20+;17-,18+;/m00./s1
InChIKeyYWJDIDILIILRRC-PKSQETOLSA-N
MW1306.66 g/mol
LogP12.33
Rot. Bonds12

About 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine

3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine (PubChem CID 162033688) has the molecular formula C60H51Cl3F4N16O4S2 and a molecular weight of 1306.66 g/mol. Its IUPAC name is 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine.

Molecular Properties

Compound Name3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine
PubChem CID162033688
Molecular FormulaC60H51Cl3F4N16O4S2
Molecular Weight1306.66 g/mol
Exact Mass1304.27
IUPAC Name3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](N)C4)n3)c3cc(C#N)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(C#N)cc(F)c32)cc1.Clc1ccnc(Cl)n1
InChIInChI=1S/C30H25ClF2N8O2S.C26H24F2N6O2S.C4H2Cl2N2/c1-17-5-7-21(8-6-17)44(42,43)41-16-23(22-11-18(14-34)12-24(32)27(22)41)28-36-15-25(33)29(40-28)38-20-4-2-3-19(13-20)37-26-9-10-35-30(31)39-26;1-15-5-7-19(8-6-15)37(35,36)34-14-21(20-9-16(12-29)10-22(27)24(20)34)25-31-13-23(28)26(33-25)32-18-4-2-3-17(30)11-18;5-3-1-2-7-4(6)8-3/h5-12,15-16,19-20H,2-4,13H2,1H3,(H,35,37,39)(H,36,38,40);5-10,13-14,17-18H,2-4,11,30H2,1H3,(H,31,32,33);1-2H/t19-,20+;17-,18+;/m00./s1
InChIKeyYWJDIDILIILRRC-PKSQETOLSA-N
XLogP12.33
TPSA290.95 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.66
LogP ≤ 512.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine?
The IUPAC name of 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine (CID 162033688) is 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine.
What is the SMILES notation for 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine?
The canonical SMILES for 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](N)C4)n3)c3cc(C#N)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(C#N)cc(F)c32)cc1.Clc1ccnc(Cl)n1.
What is the InChIKey of 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine?
The InChIKey is YWJDIDILIILRRC-PKSQETOLSA-N. The full InChI is InChI=1S/C30H25ClF2N8O2S.C26H24F2N6O2S.C4H2Cl2N2/c1-17-5-7-21(8-6-17)44(42,43)41-16-23(22-11-18(14-34)12-24(32)27(22)41)28-36-15-25(33)29(40-28)38-20-4-2-3-19(13-20)37-26-9-10-35-30(31)39-26;1-15-5-7-19(8-6-15)37(35,36)34-14-21(20-9-16(12-29)10-22(27)24(20)34)25-31-13-23(28)26(33-25)32-18-4-2-3-17(30)11-18;5-3-1-2-7-4(6)8-3/h5-12,15-16,19-20H,2-4,13H2,1H3,(H,35,37,39)(H,36,38,40);5-10,13-14,17-18H,2-4,11,30H2,1H3,(H,31,32,33);1-2H/t19-,20+;17-,18+;/m00./s1.
What are the key properties of 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine?
3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine has a molecular weight of 1306.66 g/mol, XLogP of 12.33, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R,3S)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;2,4-dichloropyrimidine is sourced from PubChem (CID 162033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).