1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C25H33FN6O2 — CID 90873302

IUPAC1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C25H33FN6O2/c1-16(2)32-15-20-21(23(32)34)27-24(31-12-10-30(11-13-31)17(3)33)28-22(20)29-25(4,5)14-18-6-8-19(26)9-7-18/h6-9,15-16,34H,10-14H2,1-5H3,(H,27,28,29)
InChIKeyJWQBOTNZZLEDPW-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.96
Rot. Bonds6

About 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90873302) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90873302
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C25H33FN6O2/c1-16(2)32-15-20-21(23(32)34)27-24(31-12-10-30(11-13-31)17(3)33)28-22(20)29-25(4,5)14-18-6-8-19(26)9-7-18/h6-9,15-16,34H,10-14H2,1-5H3,(H,27,28,29)
InChIKeyJWQBOTNZZLEDPW-UHFFFAOYSA-N
XLogP3.96
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone 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

1-[3-[7-(5-Hydroxypyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 136351666
US11420970, Example 239
CID 156073471
3-[2-(Cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-ol
CID 10134921
6-[2-(4-Fluorophenyl)ethyl]-2-(methylamino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155544389
6-[(3-Fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155545665
N-[2-[2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide
CID 21917209
5-[2-[6-Amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]pyridin-3-ol
CID 23579517
4-(2-(6-(5-fluoropyridin-3-yl)-1-isopropyl-1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl)phenol
CID 46214203
4-[2-[[2-(5-Fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
4-(2-(5-(5-fluoropyridin-3-yl)-3-isopropyl-3H-imidazo[4,5-b]pyridin-7-ylamino)ethyl)phenol
CID 46216215
5-[[2-amino-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-5-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one
CID 70320051
1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90696193

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90873302) is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is JWQBOTNZZLEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-16(2)32-15-20-21(23(32)34)27-24(31-12-10-30(11-13-31)17(3)33)28-22(20)29-25(4,5)14-18-6-8-19(26)9-7-18/h6-9,15-16,34H,10-14H2,1-5H3,(H,27,28,29).
What are the key properties of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 468.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90873302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).