6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

C24H23N7O — CID 134327113

IUPAC6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5ccc6c(c5)C(=O)NC6)nc34)cc2)CC1
InChIInChI=1S/C24H23N7O/c1-30-8-10-31(11-9-30)18-6-4-15(5-7-18)21-22-20(28-29-21)14-25-23(27-22)16-2-3-17-13-26-24(32)19(17)12-16/h2-7,12,14H,8-11,13H2,1H3,(H,26,32)(H,28,29)
InChIKeyNMFXUNGJDSLTDV-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.68
Rot. Bonds3

About 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 134327113) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID134327113
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5ccc6c(c5)C(=O)NC6)nc34)cc2)CC1
InChIInChI=1S/C24H23N7O/c1-30-8-10-31(11-9-30)18-6-4-15(5-7-18)21-22-20(28-29-21)14-25-23(27-22)16-2-3-17-13-26-24(32)19(17)12-16/h2-7,12,14H,8-11,13H2,1H3,(H,26,32)(H,28,29)
InChIKeyNMFXUNGJDSLTDV-UHFFFAOYSA-N
XLogP2.68
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (CID 134327113) is 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is CN1CCN(c2ccc(-c3n[nH]c4cnc(-c5ccc6c(c5)C(=O)NC6)nc34)cc2)CC1.
What is the InChIKey of 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is NMFXUNGJDSLTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-30-8-10-31(11-9-30)18-6-4-15(5-7-18)21-22-20(28-29-21)14-25-23(27-22)16-2-3-17-13-26-24(32)19(17)12-16/h2-7,12,14H,8-11,13H2,1H3,(H,26,32)(H,28,29).
What are the key properties of 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 425.50 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 134327113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).