4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide

C24H32FN5O2 — CID 165405130

IUPAC4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2CC2)cn1
InChIInChI=1S/C24H32FN5O2/c1-14-17(7-8-20(23(14)25)24(26)32)9-19(30(3)4)13-29-22(31)10-21(16-5-6-16)18-11-27-15(2)28-12-18/h7-8,11-12,16,19,21H,5-6,9-10,13H2,1-4H3,(H2,26,32)(H,29,31)/t19-,21-/m0/s1
InChIKeyQCEPMLTXUJNSTC-FPOVZHCZSA-N
MW441.55 g/mol
LogP2.50
Rot. Bonds10

About 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide

4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide (PubChem CID 165405130) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide
PubChem CID165405130
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2CC2)cn1
InChIInChI=1S/C24H32FN5O2/c1-14-17(7-8-20(23(14)25)24(26)32)9-19(30(3)4)13-29-22(31)10-21(16-5-6-16)18-11-27-15(2)28-12-18/h7-8,11-12,16,19,21H,5-6,9-10,13H2,1-4H3,(H2,26,32)(H,29,31)/t19-,21-/m0/s1
InChIKeyQCEPMLTXUJNSTC-FPOVZHCZSA-N
XLogP2.50
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-Cyclopropyl-4-Methyl-3-[8-Methyl-7-Oxo-2-(Tetrahydro-2h-Pyran-4-Ylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]benzamide
CID 25016226
3-N-(2-aminopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823426
(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide
CID 74538669
(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 147833215
(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
CID 155140505
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyrimidin-5-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895816
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
2-fluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 23609657
N-(cis-4-{[4-(Dimethylamino)-5-methylpyrimidin-2-yl]amino}-cyclohexyl)-3,4-difluorobenzamide
CID 9821717
N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
N-[cis-4-(4-dimethylamino-5-methyl-pyrimidin-2-ylamino)-cyclohexylmethyl]-3,5-bistrifluoromethyl-benzamide
CID 15987265

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide (CID 165405130) is 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide is Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2CC2)cn1.
What is the InChIKey of 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
The InChIKey is QCEPMLTXUJNSTC-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-14-17(7-8-20(23(14)25)24(26)32)9-19(30(3)4)13-29-22(31)10-21(16-5-6-16)18-11-27-15(2)28-12-18/h7-8,11-12,16,19,21H,5-6,9-10,13H2,1-4H3,(H2,26,32)(H,29,31)/t19-,21-/m0/s1.
What are the key properties of 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide has a molecular weight of 441.55 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 165405130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).