N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H21ClFN5O3 — CID 59174407

IUPACN-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H]4CCOC4)c3)ncc2F)c1
InChIInChI=1S/C23H21ClFN5O3/c1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17/h2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30)/t17-/m1/s1
InChIKeyITCAPRQOBQUQMI-QGZVFWFLSA-N
MW469.90 g/mol
LogP5.05
Rot. Bonds8

About N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174407) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174407
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC NameN-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H]4CCOC4)c3)ncc2F)c1
InChIInChI=1S/C23H21ClFN5O3/c1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17/h2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30)/t17-/m1/s1
InChIKeyITCAPRQOBQUQMI-QGZVFWFLSA-N
XLogP5.05
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59504910
N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 161093462
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161308624
[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten
CID 140882562
N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
CID 159555595
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174819
N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174465
[(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate
CID 59504923

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174407) is N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H]4CCOC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ITCAPRQOBQUQMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17/h2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30)/t17-/m1/s1.
What are the key properties of N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 469.90 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).