2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

C22H26ClN7O4 — CID 78045693

IUPAC2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccccc1C(CO)Nc1nc(Nc2cnn(CC(=O)N3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C22H26ClN7O4/c1-33-19-5-3-2-4-16(19)18(14-31)27-21-17(23)11-24-22(28-21)26-15-10-25-30(12-15)13-20(32)29-6-8-34-9-7-29/h2-5,10-12,18,31H,6-9,13-14H2,1H3,(H2,24,26,27,28)
InChIKeyMRYQRNALJMYYIO-UHFFFAOYSA-N
MW487.95 g/mol
LogP2.08
Rot. Bonds9

About 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 78045693) has the molecular formula C22H26ClN7O4 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID78045693
Molecular FormulaC22H26ClN7O4
Molecular Weight487.95 g/mol
Exact Mass487.17
IUPAC Name2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccccc1C(CO)Nc1nc(Nc2cnn(CC(=O)N3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C22H26ClN7O4/c1-33-19-5-3-2-4-16(19)18(14-31)27-21-17(23)11-24-22(28-21)26-15-10-25-30(12-15)13-20(32)29-6-8-34-9-7-29/h2-5,10-12,18,31H,6-9,13-14H2,1H3,(H2,24,26,27,28)
InChIKeyMRYQRNALJMYYIO-UHFFFAOYSA-N
XLogP2.08
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130424
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 71240980
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 123545910
5-chloro-2-N-(1-ethylpyrazol-4-yl)-4-N-[1-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 71240933
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130419
N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90023649
2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71241068
(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 71239843
2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71240973
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-pyridin-3-ylethanol
CID 78044737
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
CID 58539233
2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 69093499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 78045693) is 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is COc1ccccc1C(CO)Nc1nc(Nc2cnn(CC(=O)N3CCOCC3)c2)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is MRYQRNALJMYYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O4/c1-33-19-5-3-2-4-16(19)18(14-31)27-21-17(23)11-24-22(28-21)26-15-10-25-30(12-15)13-20(32)29-6-8-34-9-7-29/h2-5,10-12,18,31H,6-9,13-14H2,1H3,(H2,24,26,27,28).
What are the key properties of 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 487.95 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 78045693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).