(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide

C21H21N5O3 — CID 130262815

IUPAC(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C)nc3)cc2)n1
InChIInChI=1S/C21H21N5O3/c1-12-4-7-17(11-23-12)29-16-8-5-15(6-9-16)21-25-18(14(3)27)10-19(26-21)24-13(2)20(22)28/h4-11,13H,1-3H3,(H2,22,28)(H,24,25,26)/t13-/m0/s1
InChIKeyVZAHSVRAEOPGDH-ZDUSSCGKSA-N
MW391.43 g/mol
LogP3.13
Rot. Bonds7

About (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide

(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide (PubChem CID 130262815) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
PubChem CID130262815
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C)nc3)cc2)n1
InChIInChI=1S/C21H21N5O3/c1-12-4-7-17(11-23-12)29-16-8-5-15(6-9-16)21-25-18(14(3)27)10-19(26-21)24-13(2)20(22)28/h4-11,13H,1-3H3,(H2,22,28)(H,24,25,26)/t13-/m0/s1
InChIKeyVZAHSVRAEOPGDH-ZDUSSCGKSA-N
XLogP3.13
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide with MolForge

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Related Compounds

(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262477
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 71290062
(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262838
2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653186
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide
CID 130181591
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
CID 144540865
methyl 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]pyrimidine-4-carboxylate
CID 71283656
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653207
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 161296573
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide (CID 130262815) is (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide is CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C)nc3)cc2)n1.
What is the InChIKey of (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The InChIKey is VZAHSVRAEOPGDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-4-7-17(11-23-12)29-16-8-5-15(6-9-16)21-25-18(14(3)27)10-19(26-21)24-13(2)20(22)28/h4-11,13H,1-3H3,(H2,22,28)(H,24,25,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide has a molecular weight of 391.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 130262815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).