N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H18ClFN8O — CID 170541331

IUPACN-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2-c2cnc(Cl)c(F)c2)c1
InChIInChI=1S/C22H18ClFN8O/c1-3-19(33)28-14-5-4-6-15(8-14)29-21-17(13-7-18(24)20(23)25-9-13)11-26-22(31-21)30-16-10-27-32(2)12-16/h3-12H,1H2,2H3,(H,28,33)(H2,26,29,30,31)
InChIKeyQEGWXNLTRAUXQS-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.68
Rot. Bonds7

About N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 170541331) has the molecular formula C22H18ClFN8O and a molecular weight of 464.89 g/mol. Its IUPAC name is N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID170541331
Molecular FormulaC22H18ClFN8O
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC NameN-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2-c2cnc(Cl)c(F)c2)c1
InChIInChI=1S/C22H18ClFN8O/c1-3-19(33)28-14-5-4-6-15(8-14)29-21-17(13-7-18(24)20(23)25-9-13)11-26-22(31-21)30-16-10-27-32(2)12-16/h3-12H,1H2,2H3,(H,28,33)(H2,26,29,30,31)
InChIKeyQEGWXNLTRAUXQS-UHFFFAOYSA-N
XLogP4.68
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-fluoro-3-[[5-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281437
N-[3-[[5-(3-bromo-4-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281428
N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281291
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280854
N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281480
N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281182
N-[4-fluoro-3-[[5-imidazo[1,2-a]pyridin-7-yl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280966
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281419
2-fluoro-N-[3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146424360
N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281540
N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281198

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 170541331) is N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2-c2cnc(Cl)c(F)c2)c1.
What is the InChIKey of N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is QEGWXNLTRAUXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8O/c1-3-19(33)28-14-5-4-6-15(8-14)29-21-17(13-7-18(24)20(23)25-9-13)11-26-22(31-21)30-16-10-27-32(2)12-16/h3-12H,1H2,2H3,(H,28,33)(H2,26,29,30,31).
What are the key properties of N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 464.89 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 170541331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).