2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C38H40F2N8O2S — CID 86652791

IUPAC2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc(NCCCN3CCOCC3)sc2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C38H40F2N8O2S/c39-30-11-5-12-31(40)33(30)36(49)43-29-10-4-8-27(24-29)34-35(51-38(46-34)42-14-6-18-47-19-21-50-22-20-47)32-13-15-41-37(45-32)44-28-9-3-7-26(23-28)25-48-16-1-2-17-48/h3-5,7-13,15,23-24H,1-2,6,14,16-22,25H2,(H,42,46)(H,43,49)(H,41,44,45)
InChIKeyQSPKVEPQYWCQHD-UHFFFAOYSA-N
MW710.86 g/mol
LogP7.27
Rot. Bonds13

About 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 86652791) has the molecular formula C38H40F2N8O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID86652791
Molecular FormulaC38H40F2N8O2S
Molecular Weight710.86 g/mol
Exact Mass710.30
IUPAC Name2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc(NCCCN3CCOCC3)sc2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C38H40F2N8O2S/c39-30-11-5-12-31(40)33(30)36(49)43-29-10-4-8-27(24-29)34-35(51-38(46-34)42-14-6-18-47-19-21-50-22-20-47)32-13-15-41-37(45-32)44-28-9-3-7-26(23-28)25-48-16-1-2-17-48/h3-5,7-13,15,23-24H,1-2,6,14,16-22,25H2,(H,42,46)(H,43,49)(H,41,44,45)
InChIKeyQSPKVEPQYWCQHD-UHFFFAOYSA-N
XLogP7.27
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 86652791) is 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc(NCCCN3CCOCC3)sc2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is QSPKVEPQYWCQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N8O2S/c39-30-11-5-12-31(40)33(30)36(49)43-29-10-4-8-27(24-29)34-35(51-38(46-34)42-14-6-18-47-19-21-50-22-20-47)32-13-15-41-37(45-32)44-28-9-3-7-26(23-28)25-48-16-1-2-17-48/h3-5,7-13,15,23-24H,1-2,6,14,16-22,25H2,(H,42,46)(H,43,49)(H,41,44,45).
What are the key properties of 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 710.86 g/mol, XLogP of 7.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[2-(3-morpholin-4-ylpropylamino)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 86652791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).