N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine

C27H24FN5O6S2 — CID 166067142

IUPACN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(S(=O)(=O)C2(C)C=CC=CC2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C27H24FN5O6S2/c1-17-15-29-26(30-20-10-8-12-22(23(20)28)40(3,36)37)31-24(17)19-16-32(25-18(19)9-7-11-21(25)33(34)35)41(38,39)27(2)13-5-4-6-14-27/h4-13,15-16H,14H2,1-3H3,(H,29,30,31)
InChIKeyWUBCXGVRCPYGIJ-UHFFFAOYSA-N
MW597.65 g/mol
LogP5.05
Rot. Bonds7

About N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine

N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine (PubChem CID 166067142) has the molecular formula C27H24FN5O6S2 and a molecular weight of 597.65 g/mol. Its IUPAC name is N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
PubChem CID166067142
Molecular FormulaC27H24FN5O6S2
Molecular Weight597.65 g/mol
Exact Mass597.12
IUPAC NameN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(S(=O)(=O)C2(C)C=CC=CC2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C27H24FN5O6S2/c1-17-15-29-26(30-20-10-8-12-22(23(20)28)40(3,36)37)31-24(17)19-16-32(25-18(19)9-7-11-21(25)33(34)35)41(38,39)27(2)13-5-4-6-14-27/h4-13,15-16H,14H2,1-3H3,(H,29,30,31)
InChIKeyWUBCXGVRCPYGIJ-UHFFFAOYSA-N
XLogP5.05
TPSA154.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

US10961228, Example 2
CID 135240327
US10961228, Example 38
CID 135240383
US10961228, Example 14
CID 135240665
N-(7-(4-fluorophenyl)quinazolin-4-yl)-3-nitro-4-(2-(phenylthio)ethylamino)benzenesulfonamide
CID 44473399
US10961228, Example 26
CID 135240312
US10961228, Example 46
CID 135240318
US10961228, Example 48
CID 135240325
US10961228, Example 24
CID 135240330
US10961228, Example 6
CID 135240341
US10961228, Example 8
CID 135240342
US10961228, Example 9
CID 135240355
US10961228, Example 51
CID 135240368

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 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) is N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(S(=O)(=O)C2(C)C=CC=CC2)c2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The InChIKey is WUBCXGVRCPYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O6S2/c1-17-15-29-26(30-20-10-8-12-22(23(20)28)40(3,36)37)31-24(17)19-16-32(25-18(19)9-7-11-21(25)33(34)35)41(38,39)27(2)13-5-4-6-14-27/h4-13,15-16H,14H2,1-3H3,(H,29,30,31).
What are the key properties of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine has a molecular weight of 597.65 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166067142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).