4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C32H34FN5OS — CID 134541306

IUPAC4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCN(C)CC4)ccc3C)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C32H34FN5OS/c1-22-4-5-23(21-38-16-14-37(2)15-17-38)18-29(22)36-32(39)25-8-12-27(13-9-25)35-31-19-28(30(40-3)20-34-31)24-6-10-26(33)11-7-24/h4-13,18-20H,14-17,21H2,1-3H3,(H,34,35)(H,36,39)
InChIKeyRXFGMSHTZYZGNP-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.66
Rot. Bonds8

About 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 134541306) has the molecular formula C32H34FN5OS and a molecular weight of 555.72 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID134541306
Molecular FormulaC32H34FN5OS
Molecular Weight555.72 g/mol
Exact Mass555.25
IUPAC Name4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCN(C)CC4)ccc3C)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C32H34FN5OS/c1-22-4-5-23(21-38-16-14-37(2)15-17-38)18-29(22)36-32(39)25-8-12-27(13-9-25)35-31-19-28(30(40-3)20-34-31)24-6-10-26(33)11-7-24/h4-13,18-20H,14-17,21H2,1-3H3,(H,34,35)(H,36,39)
InChIKeyRXFGMSHTZYZGNP-UHFFFAOYSA-N
XLogP6.66
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541427
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357
N-[3-[(3-ethenyl-4-pyridin-3-yl-2-pyridinyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 123822024
4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11410776
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127038573

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 134541306) is 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is CSc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCN(C)CC4)ccc3C)cc2)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is RXFGMSHTZYZGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5OS/c1-22-4-5-23(21-38-16-14-37(2)15-17-38)18-29(22)36-32(39)25-8-12-27(13-9-25)35-31-19-28(30(40-3)20-34-31)24-6-10-26(33)11-7-24/h4-13,18-20H,14-17,21H2,1-3H3,(H,34,35)(H,36,39).
What are the key properties of 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 555.72 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 134541306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).