N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H20ClFN6O2 — CID 44595687

IUPACN-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C25H20ClFN6O2/c1-2-23(34)30-16-7-5-8-17(12-16)31-24-21(27)14-29-25(33-24)32-18-9-10-22(20(26)13-18)35-15-19-6-3-4-11-28-19/h2-14H,1,15H2,(H,30,34)(H2,29,31,32,33)
InChIKeyYOUJMWBBYDWFQN-UHFFFAOYSA-N
MW490.93 g/mol
LogP5.85
Rot. Bonds9

About N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 44595687) has the molecular formula C25H20ClFN6O2 and a molecular weight of 490.93 g/mol. Its IUPAC name is N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID44595687
Molecular FormulaC25H20ClFN6O2
Molecular Weight490.93 g/mol
Exact Mass490.13
IUPAC NameN-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C25H20ClFN6O2/c1-2-23(34)30-16-7-5-8-17(12-16)31-24-21(27)14-29-25(33-24)32-18-9-10-22(20(26)13-18)35-15-19-6-3-4-11-28-19/h2-14H,1,15H2,(H,30,34)(H2,29,31,32,33)
InChIKeyYOUJMWBBYDWFQN-UHFFFAOYSA-N
XLogP5.85
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.93
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 44595687) is N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YOUJMWBBYDWFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O2/c1-2-23(34)30-16-7-5-8-17(12-16)31-24-21(27)14-29-25(33-24)32-18-9-10-22(20(26)13-18)35-15-19-6-3-4-11-28-19/h2-14H,1,15H2,(H,30,34)(H2,29,31,32,33).
What are the key properties of N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 490.93 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 44595687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).