3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide

C28H32ClFN6O2 — CID 137376760

IUPAC3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(Cl)c2)C[C@H](C)N1C
InChIInChI=1S/C28H32ClFN6O2/c1-18-16-36(17-19(2)34(18)3)26-13-24(30)23(12-25(26)33-27(37)20-5-4-6-22(29)11-20)21-14-31-28(32-15-21)35-7-9-38-10-8-35/h4-6,11-15,18-19H,7-10,16-17H2,1-3H3,(H,33,37)/t18-,19+
InChIKeyOLDYACLPQYPFEF-KDURUIRLSA-N
MW539.06 g/mol
LogP4.55
Rot. Bonds5

About 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide

3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide (PubChem CID 137376760) has the molecular formula C28H32ClFN6O2 and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide
PubChem CID137376760
Molecular FormulaC28H32ClFN6O2
Molecular Weight539.06 g/mol
Exact Mass538.23
IUPAC Name3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(Cl)c2)C[C@H](C)N1C
InChIInChI=1S/C28H32ClFN6O2/c1-18-16-36(17-19(2)34(18)3)26-13-24(30)23(12-25(26)33-27(37)20-5-4-6-22(29)11-20)21-14-31-28(32-15-21)35-7-9-38-10-8-35/h4-6,11-15,18-19H,7-10,16-17H2,1-3H3,(H,33,37)/t18-,19+
InChIKeyOLDYACLPQYPFEF-KDURUIRLSA-N
XLogP4.55
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide (CID 137376760) is 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(Cl)c2)C[C@H](C)N1C.
What is the InChIKey of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
The InChIKey is OLDYACLPQYPFEF-KDURUIRLSA-N. The full InChI is InChI=1S/C28H32ClFN6O2/c1-18-16-36(17-19(2)34(18)3)26-13-24(30)23(12-25(26)33-27(37)20-5-4-6-22(29)11-20)21-14-31-28(32-15-21)35-7-9-38-10-8-35/h4-6,11-15,18-19H,7-10,16-17H2,1-3H3,(H,33,37)/t18-,19+.
What are the key properties of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide has a molecular weight of 539.06 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 137376760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).