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

C22H21ClFN5O4 — CID 59174423

IUPACN-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1
InChIInChI=1S/C22H21ClFN5O4/c1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29)
InChIKeyDHVUCAZYIPVMMP-UHFFFAOYSA-N
MW473.89 g/mol
LogP3.61
Rot. Bonds10

About 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-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174423) has the molecular formula C22H21ClFN5O4 and a molecular weight of 473.89 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174423
Molecular FormulaC22H21ClFN5O4
Molecular Weight473.89 g/mol
Exact Mass473.13
IUPAC NameN-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1
InChIInChI=1S/C22H21ClFN5O4/c1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29)
InChIKeyDHVUCAZYIPVMMP-UHFFFAOYSA-N
XLogP3.61
TPSA128.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174423) is N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DHVUCAZYIPVMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O4/c1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29).
What are the key properties of 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-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 473.89 g/mol, XLogP of 3.61, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).