N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide

C25H27FN4O2S — CID 42827414

IUPACN-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCC(C)c1cc(N2CCOCC2)nc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H27FN4O2S/c1-17(2)22-15-23(30-11-13-32-14-12-30)29-25(28-22)33-16-18-3-5-19(6-4-18)24(31)27-21-9-7-20(26)8-10-21/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,31)
InChIKeyCKNDAXACXWUMSK-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.12
Rot. Bonds7

About N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 42827414) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID42827414
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC NameN-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCC(C)c1cc(N2CCOCC2)nc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H27FN4O2S/c1-17(2)22-15-23(30-11-13-32-14-12-30)29-25(28-22)33-16-18-3-5-19(6-4-18)24(31)27-21-9-7-20(26)8-10-21/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,31)
InChIKeyCKNDAXACXWUMSK-UHFFFAOYSA-N
XLogP5.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 42754337
4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 30091077
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42827417
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 46559415
2-methyl-3-[4-[(4-morpholin-4-ylbenzoyl)amino]phenyl]propanoic acid
CID 120541058
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 46147943
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-morpholin-4-yl-6-propan-2-ylpyrimidine-4-carboxamide
CID 71830804
2-(4-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297275
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 42754315
N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42827467
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 72713921

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 42827414) is N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide is CC(C)c1cc(N2CCOCC2)nc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is CKNDAXACXWUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-17(2)22-15-23(30-11-13-32-14-12-30)29-25(28-22)33-16-18-3-5-19(6-4-18)24(31)27-21-9-7-20(26)8-10-21/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,31).
What are the key properties of N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 466.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 42827414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).