6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one

C26H28ClN7O2 — CID 122620588

IUPAC6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5Cl)c4n3)cn2)C[C@H]1C
InChIInChI=1S/C26H28ClN7O2/c1-16-5-7-22(27)19(11-16)15-34-24-21(25(36)31(34)4)6-8-23(30-24)20-12-28-26(29-13-20)32-9-10-33(18(3)35)17(2)14-32/h5-8,11-13,17H,9-10,14-15H2,1-4H3/t17-/m1/s1
InChIKeyFNQCUAURMSTGSP-QGZVFWFLSA-N
MW506.01 g/mol
LogP3.26
Rot. Bonds4

About 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one

6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 122620588) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one
PubChem CID122620588
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5Cl)c4n3)cn2)C[C@H]1C
InChIInChI=1S/C26H28ClN7O2/c1-16-5-7-22(27)19(11-16)15-34-24-21(25(36)31(34)4)6-8-23(30-24)20-12-28-26(29-13-20)32-9-10-33(18(3)35)17(2)14-32/h5-8,11-13,17H,9-10,14-15H2,1-4H3/t17-/m1/s1
InChIKeyFNQCUAURMSTGSP-QGZVFWFLSA-N
XLogP3.26
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one 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-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one
CID 122629469
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one
CID 159066360
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one
CID 122620278
methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620418
methyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620416
2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile
CID 122620287
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620608
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620329
6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620611
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-(oxetane-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 122620380
1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile
CID 158500461
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one (CID 122620588) is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5Cl)c4n3)cn2)C[C@H]1C.
What is the InChIKey of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
The InChIKey is FNQCUAURMSTGSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-16-5-7-22(27)19(11-16)15-34-24-21(25(36)31(34)4)6-8-23(30-24)20-12-28-26(29-13-20)32-9-10-33(18(3)35)17(2)14-32/h5-8,11-13,17H,9-10,14-15H2,1-4H3/t17-/m1/s1.
What are the key properties of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 506.01 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 122620588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).