2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide

C21H18ClN5O2 — CID 137152129

IUPAC2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3Cl)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C21H18ClN5O2/c1-23-17(28)10-12-6-8-13(9-7-12)25-20-18-16(11-24-21(18)29)26-19(27-20)14-4-2-3-5-15(14)22/h2-9,11,24,29H,10H2,1H3,(H,23,28)(H,25,26,27)
InChIKeyOGQQMSMTUGVNJV-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.02
Rot. Bonds5

About 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide

2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide (PubChem CID 137152129) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
PubChem CID137152129
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3Cl)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C21H18ClN5O2/c1-23-17(28)10-12-6-8-13(9-7-12)25-20-18-16(11-24-21(18)29)26-19(27-20)14-4-2-3-5-15(14)22/h2-9,11,24,29H,10H2,1H3,(H,23,28)(H,25,26,27)
InChIKeyOGQQMSMTUGVNJV-UHFFFAOYSA-N
XLogP4.02
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

6-[2-(4-Chlorophenyl)ethyl]-2-(methylamino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155554086
2-(2,6-difluorophenyl)-4-(4-ethylanilino)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137019000
2-[6-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-N-methyl-N-piperidin-4-ylacetamide
CID 137019721
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone
CID 137019934
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide
CID 137022520
4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137028581
3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one
CID 137029631
N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 137029794
2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone
CID 137032057
1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one
CID 137035445
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide
CID 137036875
2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid
CID 137042869

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide (CID 137152129) is 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3Cl)nc3c[nH]c(O)c23)cc1.
What is the InChIKey of 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?
The InChIKey is OGQQMSMTUGVNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-23-17(28)10-12-6-8-13(9-7-12)25-20-18-16(11-24-21(18)29)26-19(27-20)14-4-2-3-5-15(14)22/h2-9,11,24,29H,10H2,1H3,(H,23,28)(H,25,26,27).
What are the key properties of 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?
2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 407.86 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 137152129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).