N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

C22H25ClN8O3 — CID 123545910

IUPACN-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C22H25ClN8O3/c1-15(32)27-17-4-2-3-16(9-17)10-24-21-19(23)12-25-22(29-21)28-18-11-26-31(13-18)14-20(33)30-5-7-34-8-6-30/h2-4,9,11-13H,5-8,10,14H2,1H3,(H,27,32)(H2,24,25,28,29)
InChIKeyLVESZRRGGMHQAC-UHFFFAOYSA-N
MW484.95 g/mol
LogP2.50
Rot. Bonds8

About N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 123545910) has the molecular formula C22H25ClN8O3 and a molecular weight of 484.95 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID123545910
Molecular FormulaC22H25ClN8O3
Molecular Weight484.95 g/mol
Exact Mass484.17
IUPAC NameN-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C22H25ClN8O3/c1-15(32)27-17-4-2-3-16(9-17)10-24-21-19(23)12-25-22(29-21)28-18-11-26-31(13-18)14-20(33)30-5-7-34-8-6-30/h2-4,9,11-13H,5-8,10,14H2,1H3,(H,27,32)(H2,24,25,28,29)
InChIKeyLVESZRRGGMHQAC-UHFFFAOYSA-N
XLogP2.50
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide with MolForge

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Related Compounds

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
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
CID 90024858
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
2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130424
N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123821150
2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130385
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130419
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of 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) is N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The InChIKey is LVESZRRGGMHQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O3/c1-15(32)27-17-4-2-3-16(9-17)10-24-21-19(23)12-25-22(29-21)28-18-11-26-31(13-18)14-20(33)30-5-7-34-8-6-30/h2-4,9,11-13H,5-8,10,14H2,1H3,(H,27,32)(H2,24,25,28,29).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 484.95 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 123545910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).