2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one

C24H23N7O2 — CID 129071481

IUPAC2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(Nc4cc(Nc5cnn(C)c5)ncn4)ccc3C2=O)cc1
InChIInChI=1S/C24H23N7O2/c1-30-14-19(11-27-30)29-23-10-22(25-15-26-23)28-18-5-8-21-17(9-18)13-31(24(21)32)12-16-3-6-20(33-2)7-4-16/h3-11,14-15H,12-13H2,1-2H3,(H2,25,26,28,29)
InChIKeyBGAZJDDPLMAQOH-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.86
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one

2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one (PubChem CID 129071481) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one
PubChem CID129071481
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(Nc4cc(Nc5cnn(C)c5)ncn4)ccc3C2=O)cc1
InChIInChI=1S/C24H23N7O2/c1-30-14-19(11-27-30)29-23-10-22(25-15-26-23)28-18-5-8-21-17(9-18)13-31(24(21)32)12-16-3-6-20(33-2)7-4-16/h3-11,14-15H,12-13H2,1-2H3,(H2,25,26,28,29)
InChIKeyBGAZJDDPLMAQOH-UHFFFAOYSA-N
XLogP3.86
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one (CID 129071481) is 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one is COc1ccc(CN2Cc3cc(Nc4cc(Nc5cnn(C)c5)ncn4)ccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one?
The InChIKey is BGAZJDDPLMAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-30-14-19(11-27-30)29-23-10-22(25-15-26-23)28-18-5-8-21-17(9-18)13-31(24(21)32)12-16-3-6-20(33-2)7-4-16/h3-11,14-15H,12-13H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one?
2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one has a molecular weight of 441.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 129071481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).