2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one

C26H23N7O2 — CID 170672782

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(O)cccc4C3=O)cccc12
InChIInChI=1S/C26H23N7O2/c1-14-11-28-26(29-22-10-15(2)32(3)31-22)30-23(14)18-12-27-24-16(18)6-4-8-20(24)33-13-19-17(25(33)35)7-5-9-21(19)34/h4-12,27,34H,13H2,1-3H3,(H,28,29,30,31)
InChIKeyJABRPKZYQOZCKZ-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.58
Rot. Bonds4

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one (PubChem CID 170672782) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one
PubChem CID170672782
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(O)cccc4C3=O)cccc12
InChIInChI=1S/C26H23N7O2/c1-14-11-28-26(29-22-10-15(2)32(3)31-22)30-23(14)18-12-27-24-16(18)6-4-8-20(24)33-13-19-17(25(33)35)7-5-9-21(19)34/h4-12,27,34H,13H2,1-3H3,(H,28,29,30,31)
InChIKeyJABRPKZYQOZCKZ-UHFFFAOYSA-N
XLogP4.58
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one (CID 170672782) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(O)cccc4C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one?
The InChIKey is JABRPKZYQOZCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-14-11-28-26(29-22-10-15(2)32(3)31-22)30-23(14)18-12-27-24-16(18)6-4-8-20(24)33-13-19-17(25(33)35)7-5-9-21(19)34/h4-12,27,34H,13H2,1-3H3,(H,28,29,30,31).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one has a molecular weight of 465.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 170672782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).