2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C34H31FN8OS — CID 67006275

IUPAC2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C34H31FN8OS/c1-41-14-16-42(17-15-41)22-23-6-4-8-25(20-23)38-33-36-13-12-29(39-33)31-30(40-34-43(31)18-19-45-34)24-7-5-9-26(21-24)37-32(44)27-10-2-3-11-28(27)35/h2-13,18-21H,14-17,22H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyFTZDCNRJSDNNER-UHFFFAOYSA-N
MW618.74 g/mol
LogP6.40
Rot. Bonds8

About 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67006275) has the molecular formula C34H31FN8OS and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67006275
Molecular FormulaC34H31FN8OS
Molecular Weight618.74 g/mol
Exact Mass618.23
IUPAC Name2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C34H31FN8OS/c1-41-14-16-42(17-15-41)22-23-6-4-8-25(20-23)38-33-36-13-12-29(39-33)31-30(40-34-43(31)18-19-45-34)24-7-5-9-26(21-24)37-32(44)27-10-2-3-11-28(27)35/h2-13,18-21H,14-17,22H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyFTZDCNRJSDNNER-UHFFFAOYSA-N
XLogP6.40
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67006275) is 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is CN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5sccn45)n3)c2)CC1.
What is the InChIKey of 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is FTZDCNRJSDNNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN8OS/c1-41-14-16-42(17-15-41)22-23-6-4-8-25(20-23)38-33-36-13-12-29(39-33)31-30(40-34-43(31)18-19-45-34)24-7-5-9-26(21-24)37-32(44)27-10-2-3-11-28(27)35/h2-13,18-21H,14-17,22H2,1H3,(H,37,44)(H,36,38,39).
What are the key properties of 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 618.74 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[5-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67006275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).