N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C25H24FN7O2 — CID 118067176

IUPACN-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)c(F)c3)nc3[nH]ccc23)c1
InChIInChI=1S/C25H24FN7O2/c1-2-22(34)29-16-4-3-5-18(14-16)35-24-19-8-9-28-23(19)31-25(32-24)30-17-6-7-21(20(26)15-17)33-12-10-27-11-13-33/h2-9,14-15,27H,1,10-13H2,(H,29,34)(H2,28,30,31,32)
InChIKeyCMVGOEWAEBYJGI-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.17
Rot. Bonds7

About N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118067176) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID118067176
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC NameN-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)c(F)c3)nc3[nH]ccc23)c1
InChIInChI=1S/C25H24FN7O2/c1-2-22(34)29-16-4-3-5-18(14-16)35-24-19-8-9-28-23(19)31-25(32-24)30-17-6-7-21(20(26)15-17)33-12-10-27-11-13-33/h2-9,14-15,27H,1,10-13H2,(H,29,34)(H2,28,30,31,32)
InChIKeyCMVGOEWAEBYJGI-UHFFFAOYSA-N
XLogP4.17
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 118067176) is N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)c(F)c3)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is CMVGOEWAEBYJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-2-22(34)29-16-4-3-5-18(14-16)35-24-19-8-9-28-23(19)31-25(32-24)30-17-6-7-21(20(26)15-17)33-12-10-27-11-13-33/h2-9,14-15,27H,1,10-13H2,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 473.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118067176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).