1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

C19H19ClN6O — CID 153010518

IUPAC1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C19H19ClN6O/c1-3-16(27)8-13-5-4-6-14(7-13)9-21-18-17(20)11-22-19(25-18)24-15-10-23-26(2)12-15/h3-7,10-12H,1,8-9H2,2H3,(H2,21,22,24,25)
InChIKeyUZYTUPTVSCXGHT-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.52
Rot. Bonds8

About 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 153010518) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
PubChem CID153010518
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C19H19ClN6O/c1-3-16(27)8-13-5-4-6-14(7-13)9-21-18-17(20)11-22-19(25-18)24-15-10-23-26(2)12-15/h3-7,10-12H,1,8-9H2,2H3,(H2,21,22,24,25)
InChIKeyUZYTUPTVSCXGHT-UHFFFAOYSA-N
XLogP3.52
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one
CID 157131795
1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 159180199
1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 160628211
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
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 90023020
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612544
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-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (CID 153010518) is 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The InChIKey is UZYTUPTVSCXGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-3-16(27)8-13-5-4-6-14(7-13)9-21-18-17(20)11-22-19(25-18)24-15-10-23-26(2)12-15/h3-7,10-12H,1,8-9H2,2H3,(H2,21,22,24,25).
What are the key properties of 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 382.86 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 153010518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).