1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol

C18H19ClFN7O — CID 146424429

IUPAC1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3C)ncc2Cl)c1
InChIInChI=1S/C18H19ClFN7O/c1-4-16(28)23-11-5-6-13(20)14(7-11)24-17-12(19)8-21-18(26-17)25-15-9-22-27(3)10(15)2/h4-9,16,23,28H,1H2,2-3H3,(H2,21,24,25,26)
InChIKeyPWBNSTRDWHMFRO-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.71
Rot. Bonds7

About 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol

1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol (PubChem CID 146424429) has the molecular formula C18H19ClFN7O and a molecular weight of 403.85 g/mol. Its IUPAC name is 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol
PubChem CID146424429
Molecular FormulaC18H19ClFN7O
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3C)ncc2Cl)c1
InChIInChI=1S/C18H19ClFN7O/c1-4-16(28)23-11-5-6-13(20)14(7-11)24-17-12(19)8-21-18(26-17)25-15-9-22-27(3)10(15)2/h4-9,16,23,28H,1H2,2-3H3,(H2,21,24,25,26)
InChIKeyPWBNSTRDWHMFRO-UHFFFAOYSA-N
XLogP3.71
TPSA99.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(1,5-dimethylpyrazol-4-yl)-7-fluoroquinazolin-2-amine
CID 162747889
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
CID 163281014
5-chloro-4-N-(2-fluoro-5-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80755789
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[(3-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281532
1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol
CID 123391803
N-[3-[[5-(4-chloro-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281298
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281256
5-chloro-4-N-[1-(2,5-difluorophenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240951
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 160967835

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol?
The IUPAC name of 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol (CID 146424429) is 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol?
The canonical SMILES for 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol is C=CC(O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3C)ncc2Cl)c1.
What is the InChIKey of 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol?
The InChIKey is PWBNSTRDWHMFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O/c1-4-16(28)23-11-5-6-13(20)14(7-11)24-17-12(19)8-21-18(26-17)25-15-9-22-27(3)10(15)2/h4-9,16,23,28H,1H2,2-3H3,(H2,21,24,25,26).
What are the key properties of 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol?
1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol has a molecular weight of 403.85 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]prop-2-en-1-ol is sourced from PubChem (CID 146424429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).