N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H28FN5O5 — CID 59174428

IUPACN-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(OCCOC)c3)ncc2F)c1
InChIInChI=1S/C25H28FN5O5/c1-4-23(32)28-17-6-5-7-18(14-17)29-24-20(26)16-27-25(31-24)30-19-8-9-21(35-12-10-33-2)22(15-19)36-13-11-34-3/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,32)(H2,27,29,30,31)
InChIKeyCTASQVLZAWKLKO-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.28
Rot. Bonds14

About N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174428) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174428
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC NameN-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(OCCOC)c3)ncc2F)c1
InChIInChI=1S/C25H28FN5O5/c1-4-23(32)28-17-6-5-7-18(14-17)29-24-20(26)16-27-25(31-24)30-19-8-9-21(35-12-10-33-2)22(15-19)36-13-11-34-3/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,32)(H2,27,29,30,31)
InChIKeyCTASQVLZAWKLKO-UHFFFAOYSA-N
XLogP4.28
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174428) is N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(OCCOC)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is CTASQVLZAWKLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-4-23(32)28-17-6-5-7-18(14-17)29-24-20(26)16-27-25(31-24)30-19-8-9-21(35-12-10-33-2)22(15-19)36-13-11-34-3/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 497.53 g/mol, XLogP of 4.28, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).