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

C25H24F2N6O2 — CID 118341386

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)N[C@@H]1CCCNC1
InChIInChI=1S/C25H24F2N6O2/c26-17-4-1-5-18(27)21(17)23-32-19-13-29-25(35)22(19)24(33-23)31-15-8-6-14(7-9-15)11-20(34)30-16-3-2-10-28-12-16/h1,4-9,16,28H,2-3,10-13H2,(H,29,35)(H,30,34)(H,31,32,33)/t16-/m1/s1
InChIKeyVZNVDZCTCSGKHU-MRXNPFEDSA-N
MW478.50 g/mol
LogP2.82
Rot. Bonds6

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

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide (PubChem CID 118341386) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 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-[(3R)-piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide
PubChem CID118341386
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)N[C@@H]1CCCNC1
InChIInChI=1S/C25H24F2N6O2/c26-17-4-1-5-18(27)21(17)23-32-19-13-29-25(35)22(19)24(33-23)31-15-8-6-14(7-9-15)11-20(34)30-16-3-2-10-28-12-16/h1,4-9,16,28H,2-3,10-13H2,(H,29,35)(H,30,34)(H,31,32,33)/t16-/m1/s1
InChIKeyVZNVDZCTCSGKHU-MRXNPFEDSA-N
XLogP2.82
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3R)-piperidin-3-yl]acetamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide (CID 118341386) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide.
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-[(3R)-piperidin-3-yl]acetamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)N[C@@H]1CCCNC1.
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-[(3R)-piperidin-3-yl]acetamide?
The InChIKey is VZNVDZCTCSGKHU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c26-17-4-1-5-18(27)21(17)23-32-19-13-29-25(35)22(19)24(33-23)31-15-8-6-14(7-9-15)11-20(34)30-16-3-2-10-28-12-16/h1,4-9,16,28H,2-3,10-13H2,(H,29,35)(H,30,34)(H,31,32,33)/t16-/m1/s1.
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-[(3R)-piperidin-3-yl]acetamide?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-piperidin-3-yl]acetamide has a molecular weight of 478.50 g/mol, XLogP of 2.82, 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-[(3R)-piperidin-3-yl]acetamide is sourced from PubChem (CID 118341386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).