N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H23ClFN5O3 — CID 59174710

IUPACN-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC(C)(C)CO)c3)ncc2F)c1
InChIInChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
InChIKeyBIIHMOIGGYMJEQ-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.03
Rot. Bonds9

About N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174710) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174710
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC NameN-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC(C)(C)CO)c3)ncc2F)c1
InChIInChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
InChIKeyBIIHMOIGGYMJEQ-UHFFFAOYSA-N
XLogP5.03
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174710) is N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC(C)(C)CO)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BIIHMOIGGYMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30).
What are the key properties of N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 471.92 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).