4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one

C26H26N8O — CID 38955295

IUPAC4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(CN3CCN(c4ncnc5c4cnn5C)CC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H26N8O/c1-18-7-9-19(10-8-18)23-20-5-3-4-6-21(20)26(35)34(30-23)17-32-11-13-33(14-12-32)25-22-15-29-31(2)24(22)27-16-28-25/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyJPTWDGHZQHAHKE-UHFFFAOYSA-N
MW466.55 g/mol
LogP2.83
Rot. Bonds4

About 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one

4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one (PubChem CID 38955295) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one
PubChem CID38955295
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(CN3CCN(c4ncnc5c4cnn5C)CC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H26N8O/c1-18-7-9-19(10-8-18)23-20-5-3-4-6-21(20)26(35)34(30-23)17-32-11-13-33(14-12-32)25-22-15-29-31(2)24(22)27-16-28-25/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyJPTWDGHZQHAHKE-UHFFFAOYSA-N
XLogP2.83
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one (CID 38955295) is 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one is Cc1ccc(-c2nn(CN3CCN(c4ncnc5c4cnn5C)CC3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one?
The InChIKey is JPTWDGHZQHAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-18-7-9-19(10-8-18)23-20-5-3-4-6-21(20)26(35)34(30-23)17-32-11-13-33(14-12-32)25-22-15-29-31(2)24(22)27-16-28-25/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one?
4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one has a molecular weight of 466.55 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 38955295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).