N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H22FN7O2 — CID 134144565

IUPACN-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCn4ccnc4)cc3)ncc2F)c1
InChIInChI=1S/C24H22FN7O2/c1-2-22(33)28-18-4-3-5-19(14-18)29-23-21(25)15-27-24(31-23)30-17-6-8-20(9-7-17)34-13-12-32-11-10-26-16-32/h2-11,14-16H,1,12-13H2,(H,28,33)(H2,27,29,30,31)
InChIKeyXPGNLMAUMFCKMA-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.50
Rot. Bonds10

About N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 134144565) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID134144565
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC NameN-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCn4ccnc4)cc3)ncc2F)c1
InChIInChI=1S/C24H22FN7O2/c1-2-22(33)28-18-4-3-5-19(14-18)29-23-21(25)15-27-24(31-23)30-17-6-8-20(9-7-17)34-13-12-32-11-10-26-16-32/h2-11,14-16H,1,12-13H2,(H,28,33)(H2,27,29,30,31)
InChIKeyXPGNLMAUMFCKMA-UHFFFAOYSA-N
XLogP4.50
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tolebrutinib
CID 124111565
Spebrutinib
CID 59174488
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 58
CID 5330244
N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]propanamide
CID 135314117
2,4-Disubstituted Pyrimidine 2g
CID 5329420
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 59
CID 5330245
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
Pyridoimidazolone, 5m
CID 42626268
N-[4-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-a]pyridin-6-yl}oxy)-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide hydrochloride
CID 66968886
N-[4-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-a]pyridin-6-yl}oxy)-3-fluorophenyl]-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide
CID 66968949

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 134144565) is N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCn4ccnc4)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XPGNLMAUMFCKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-2-22(33)28-18-4-3-5-19(14-18)29-23-21(25)15-27-24(31-23)30-17-6-8-20(9-7-17)34-13-12-32-11-10-26-16-32/h2-11,14-16H,1,12-13H2,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 459.49 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[4-(2-imidazol-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 134144565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).