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

C28H33FN6O3 — CID 137376890

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(O)c2)C[C@H](C)N1C
InChIInChI=1S/C28H33FN6O3/c1-18-16-35(17-19(2)33(18)3)26-13-24(29)23(12-25(26)32-27(37)20-5-4-6-22(36)11-20)21-14-30-28(31-15-21)34-7-9-38-10-8-34/h4-6,11-15,18-19,36H,7-10,16-17H2,1-3H3,(H,32,37)/t18-,19+
InChIKeyBBSKAFJIOXPDNK-KDURUIRLSA-N
MW520.61 g/mol
LogP3.61
Rot. Bonds5

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide (PubChem CID 137376890) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide
PubChem CID137376890
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(O)c2)C[C@H](C)N1C
InChIInChI=1S/C28H33FN6O3/c1-18-16-35(17-19(2)33(18)3)26-13-24(29)23(12-25(26)32-27(37)20-5-4-6-22(36)11-20)21-14-30-28(31-15-21)34-7-9-38-10-8-34/h4-6,11-15,18-19,36H,7-10,16-17H2,1-3H3,(H,32,37)/t18-,19+
InChIKeyBBSKAFJIOXPDNK-KDURUIRLSA-N
XLogP3.61
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide?
The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide (CID 137376890) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide.
What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide?
The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(O)c2)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide?
The InChIKey is BBSKAFJIOXPDNK-KDURUIRLSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-18-16-35(17-19(2)33(18)3)26-13-24(29)23(12-25(26)32-27(37)20-5-4-6-22(36)11-20)21-14-30-28(31-15-21)34-7-9-38-10-8-34/h4-6,11-15,18-19,36H,7-10,16-17H2,1-3H3,(H,32,37)/t18-,19+.
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide has a molecular weight of 520.61 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxybenzamide is sourced from PubChem (CID 137376890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).