N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide

C30H29FN6OS — CID 154640574

IUPACN-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(Nc2ccsc2)nc1
InChIInChI=1S/C30H29FN6OS/c1-21-3-5-24(15-23(21)6-4-22-17-32-30(33-18-22)35-27-9-14-39-20-27)29(38)34-26-8-7-25(28(31)16-26)19-37-12-10-36(2)11-13-37/h3,5,7-9,14-18,20H,10-13,19H2,1-2H3,(H,34,38)(H,32,33,35)
InChIKeyZBFOPKWLNKLNJG-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.13
Rot. Bonds6

About N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide

N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide (PubChem CID 154640574) has the molecular formula C30H29FN6OS and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide
PubChem CID154640574
Molecular FormulaC30H29FN6OS
Molecular Weight540.67 g/mol
Exact Mass540.21
IUPAC NameN-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(Nc2ccsc2)nc1
InChIInChI=1S/C30H29FN6OS/c1-21-3-5-24(15-23(21)6-4-22-17-32-30(33-18-22)35-27-9-14-39-20-27)29(38)34-26-8-7-25(28(31)16-26)19-37-12-10-36(2)11-13-37/h3,5,7-9,14-18,20H,10-13,19H2,1-2H3,(H,34,38)(H,32,33,35)
InChIKeyZBFOPKWLNKLNJG-UHFFFAOYSA-N
XLogP5.13
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The IUPAC name of N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide (CID 154640574) is N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide.
What is the SMILES notation for N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The canonical SMILES for N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(Nc2ccsc2)nc1.
What is the InChIKey of N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The InChIKey is ZBFOPKWLNKLNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6OS/c1-21-3-5-24(15-23(21)6-4-22-17-32-30(33-18-22)35-27-9-14-39-20-27)29(38)34-26-8-7-25(28(31)16-26)19-37-12-10-36(2)11-13-37/h3,5,7-9,14-18,20H,10-13,19H2,1-2H3,(H,34,38)(H,32,33,35).
What are the key properties of N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide has a molecular weight of 540.67 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide is sourced from PubChem (CID 154640574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).