4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

C52H51F4N11O5S2 — CID 134411016

IUPAC4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCc1ccc(Nc2cc(CCc3ccc(Nc4cc(C)nc(N5CCN(S(=O)(=O)c6cc(C(=O)Nc7cc(F)c(F)c(F)c7)ccc6F)CC5)n4)cc3)nc(N3CCN(S(=O)(=O)c4ccccc4C)CC3)n2)cc1
InChIInChI=1S/C52H51F4N11O5S2/c1-33-8-14-38(15-9-33)59-48-32-40(61-52(63-48)65-22-24-66(25-23-65)73(69,70)45-7-5-4-6-34(45)2)18-12-36-10-16-39(17-11-36)58-47-28-35(3)57-51(62-47)64-20-26-67(27-21-64)74(71,72)46-29-37(13-19-42(46)53)50(68)60-41-30-43(54)49(56)44(55)31-41/h4-11,13-17,19,28-32H,12,18,20-27H2,1-3H3,(H,60,68)(H,57,58,62)(H,59,61,63)
InChIKeyKGSQVAFPCWXIOC-UHFFFAOYSA-N
MW1050.18 g/mol
LogP8.29
Rot. Bonds15

About 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 134411016) has the molecular formula C52H51F4N11O5S2 and a molecular weight of 1050.18 g/mol. Its IUPAC name is 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID134411016
Molecular FormulaC52H51F4N11O5S2
Molecular Weight1050.18 g/mol
Exact Mass1049.35
IUPAC Name4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCc1ccc(Nc2cc(CCc3ccc(Nc4cc(C)nc(N5CCN(S(=O)(=O)c6cc(C(=O)Nc7cc(F)c(F)c(F)c7)ccc6F)CC5)n4)cc3)nc(N3CCN(S(=O)(=O)c4ccccc4C)CC3)n2)cc1
InChIInChI=1S/C52H51F4N11O5S2/c1-33-8-14-38(15-9-33)59-48-32-40(61-52(63-48)65-22-24-66(25-23-65)73(69,70)45-7-5-4-6-34(45)2)18-12-36-10-16-39(17-11-36)58-47-28-35(3)57-51(62-47)64-20-26-67(27-21-64)74(71,72)46-29-37(13-19-42(46)53)50(68)60-41-30-43(54)49(56)44(55)31-41/h4-11,13-17,19,28-32H,12,18,20-27H2,1-3H3,(H,60,68)(H,57,58,62)(H,59,61,63)
InChIKeyKGSQVAFPCWXIOC-UHFFFAOYSA-N
XLogP8.29
TPSA185.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.18
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 134411016) is 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is Cc1ccc(Nc2cc(CCc3ccc(Nc4cc(C)nc(N5CCN(S(=O)(=O)c6cc(C(=O)Nc7cc(F)c(F)c(F)c7)ccc6F)CC5)n4)cc3)nc(N3CCN(S(=O)(=O)c4ccccc4C)CC3)n2)cc1.
What is the InChIKey of 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is KGSQVAFPCWXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51F4N11O5S2/c1-33-8-14-38(15-9-33)59-48-32-40(61-52(63-48)65-22-24-66(25-23-65)73(69,70)45-7-5-4-6-34(45)2)18-12-36-10-16-39(17-11-36)58-47-28-35(3)57-51(62-47)64-20-26-67(27-21-64)74(71,72)46-29-37(13-19-42(46)53)50(68)60-41-30-43(54)49(56)44(55)31-41/h4-11,13-17,19,28-32H,12,18,20-27H2,1-3H3,(H,60,68)(H,57,58,62)(H,59,61,63).
What are the key properties of 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 1050.18 g/mol, XLogP of 8.29, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 134411016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).