3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile

C29H25N7 — CID 3011474

IUPAC3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIInChI=1S/C29H25N7/c30-19-22-8-7-11-24(18-22)27(23-9-3-1-4-10-23)34-14-16-35(17-15-34)28-26-20-33-36(29(26)32-21-31-28)25-12-5-2-6-13-25/h1-13,18,20-21,27H,14-17H2
InChIKeyLHGHKGDNPSLMDX-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.60
Rot. Bonds5

About 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile

3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 3011474) has the molecular formula C29H25N7 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID3011474
Molecular FormulaC29H25N7
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIInChI=1S/C29H25N7/c30-19-22-8-7-11-24(18-22)27(23-9-3-1-4-10-23)34-14-16-35(17-15-34)28-26-20-33-36(29(26)32-21-31-28)25-12-5-2-6-13-25/h1-13,18,20-21,27H,14-17H2
InChIKeyLHGHKGDNPSLMDX-UHFFFAOYSA-N
XLogP4.60
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile (CID 3011474) is 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1.
What is the InChIKey of 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is LHGHKGDNPSLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7/c30-19-22-8-7-11-24(18-22)27(23-9-3-1-4-10-23)34-14-16-35(17-15-34)28-26-20-33-36(29(26)32-21-31-28)25-12-5-2-6-13-25/h1-13,18,20-21,27H,14-17H2.
What are the key properties of 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 471.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 3011474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).