N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C21H24ClN7O2 — CID 122184730

IUPACN-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(C)(C)O)c3)ncc2Cl)c1
InChIInChI=1S/C21H24ClN7O2/c1-4-18(30)26-15-7-5-6-14(8-15)9-23-19-17(22)11-24-20(28-19)27-16-10-25-29(12-16)13-21(2,3)31/h4-8,10-12,31H,1,9,13H2,2-3H3,(H,26,30)(H2,23,24,27,28)
InChIKeyUBIMSTASXLNUJC-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.58
Rot. Bonds9

About N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 122184730) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID122184730
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC NameN-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(C)(C)O)c3)ncc2Cl)c1
InChIInChI=1S/C21H24ClN7O2/c1-4-18(30)26-15-7-5-6-14(8-15)9-23-19-17(22)11-24-20(28-19)27-16-10-25-29(12-16)13-21(2,3)31/h4-8,10-12,31H,1,9,13H2,2-3H3,(H,26,30)(H2,23,24,27,28)
InChIKeyUBIMSTASXLNUJC-UHFFFAOYSA-N
XLogP3.58
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[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
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
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
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CID 90023236
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CID 118475753
N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146344602
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123805449
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(C)(C)O)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is UBIMSTASXLNUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-4-18(30)26-15-7-5-6-14(8-15)9-23-19-17(22)11-24-20(28-19)27-16-10-25-29(12-16)13-21(2,3)31/h4-8,10-12,31H,1,9,13H2,2-3H3,(H,26,30)(H2,23,24,27,28).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 441.92 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 122184730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).