2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide

C23H19F2N5O2 — CID 118347837

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide
SMILESC=C(C(=O)NCC)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C23H19F2N5O2/c1-3-26-22(31)12(2)13-7-9-14(10-8-13)28-21-19-17(11-27-23(19)32)29-20(30-21)18-15(24)5-4-6-16(18)25/h4-10H,2-3,11H2,1H3,(H,26,31)(H,27,32)(H,28,29,30)
InChIKeyFYWQQYLUSGKYGE-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.56
Rot. Bonds6

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide (PubChem CID 118347837) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide
PubChem CID118347837
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide
SMILESC=C(C(=O)NCC)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C23H19F2N5O2/c1-3-26-22(31)12(2)13-7-9-14(10-8-13)28-21-19-17(11-27-23(19)32)29-20(30-21)18-15(24)5-4-6-16(18)25/h4-10H,2-3,11H2,1H3,(H,26,31)(H,27,32)(H,28,29,30)
InChIKeyFYWQQYLUSGKYGE-UHFFFAOYSA-N
XLogP3.56
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide (CID 118347837) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide is C=C(C(=O)NCC)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide?
The InChIKey is FYWQQYLUSGKYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-3-26-22(31)12(2)13-7-9-14(10-8-13)28-21-19-17(11-27-23(19)32)29-20(30-21)18-15(24)5-4-6-16(18)25/h4-10H,2-3,11H2,1H3,(H,26,31)(H,27,32)(H,28,29,30).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide has a molecular weight of 435.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 118347837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).