N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide

C23H22ClN7O4 — CID 142709232

IUPACN-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide
SMILESCC(O)C(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIInChI=1S/C23H22ClN7O4/c1-13(32)22(33)27-9-16-11-35-23(31-16)19-20(25)28-12-29-21(19)30-14-5-6-18(17(24)8-14)34-10-15-4-2-3-7-26-15/h2-8,11-13,32H,9-10H2,1H3,(H,27,33)(H3,25,28,29,30)
InChIKeyXBTSJLKTDDGLQH-UHFFFAOYSA-N
MW495.93 g/mol
LogP3.08
Rot. Bonds9

About N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide

N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide (PubChem CID 142709232) has the molecular formula C23H22ClN7O4 and a molecular weight of 495.93 g/mol. Its IUPAC name is N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide
PubChem CID142709232
Molecular FormulaC23H22ClN7O4
Molecular Weight495.93 g/mol
Exact Mass495.14
IUPAC NameN-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide
SMILESCC(O)C(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIInChI=1S/C23H22ClN7O4/c1-13(32)22(33)27-9-16-11-35-23(31-16)19-20(25)28-12-29-21(19)30-14-5-6-18(17(24)8-14)34-10-15-4-2-3-7-26-15/h2-8,11-13,32H,9-10H2,1H3,(H,27,33)(H3,25,28,29,30)
InChIKeyXBTSJLKTDDGLQH-UHFFFAOYSA-N
XLogP3.08
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
CID 53357891
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
CID 90976975
N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
CID 53358704
(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615
methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615532
N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 53358008
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxybutanamide
CID 69491882
N-[(2S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-methoxypropanamide
CID 90958915
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 118144876
N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide
CID 67364927
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide?
The IUPAC name of N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide (CID 142709232) is N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide.
What is the SMILES notation for N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide?
The canonical SMILES for N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide is CC(O)C(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1.
What is the InChIKey of N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide?
The InChIKey is XBTSJLKTDDGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4/c1-13(32)22(33)27-9-16-11-35-23(31-16)19-20(25)28-12-29-21(19)30-14-5-6-18(17(24)8-14)34-10-15-4-2-3-7-26-15/h2-8,11-13,32H,9-10H2,1H3,(H,27,33)(H3,25,28,29,30).
What are the key properties of N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide?
N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide has a molecular weight of 495.93 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 142709232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).