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

C23H21F2N5O3 — CID 122507161

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide
SMILESCCNC(=O)C(C)(O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C23H21F2N5O3/c1-3-26-22(32)23(2,33)12-7-9-13(10-8-12)28-20-18-16(11-27-21(18)31)29-19(30-20)17-14(24)5-4-6-15(17)25/h4-10,33H,3,11H2,1-2H3,(H,26,32)(H,27,31)(H,28,29,30)
InChIKeyRDOBSVBMUCTXKO-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.75
Rot. Bonds6

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

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide (PubChem CID 122507161) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 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-ethyl-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide
PubChem CID122507161
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide
SMILESCCNC(=O)C(C)(O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C23H21F2N5O3/c1-3-26-22(32)23(2,33)12-7-9-13(10-8-12)28-20-18-16(11-27-21(18)31)29-19(30-20)17-14(24)5-4-6-15(17)25/h4-10,33H,3,11H2,1-2H3,(H,26,32)(H,27,31)(H,28,29,30)
InChIKeyRDOBSVBMUCTXKO-UHFFFAOYSA-N
XLogP2.75
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-ethyl-2-hydroxypropanamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide (CID 122507161) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide.
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-ethyl-2-hydroxypropanamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide is CCNC(=O)C(C)(O)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-ethyl-2-hydroxypropanamide?
The InChIKey is RDOBSVBMUCTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-3-26-22(32)23(2,33)12-7-9-13(10-8-12)28-20-18-16(11-27-21(18)31)29-19(30-20)17-14(24)5-4-6-15(17)25/h4-10,33H,3,11H2,1-2H3,(H,26,32)(H,27,31)(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-ethyl-2-hydroxypropanamide?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide has a molecular weight of 453.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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-ethyl-2-hydroxypropanamide is sourced from PubChem (CID 122507161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).