1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

C29H32F3N9O — CID 117082265

IUPAC1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(N2CCN(c3ccccn3)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N9O/c30-29(31,32)22-9-7-21(8-10-22)19-41-20-35-25-26(34-12-4-14-39-13-3-6-24(39)42)36-28(37-27(25)41)40-17-15-38(16-18-40)23-5-1-2-11-33-23/h1-2,5,7-11,20H,3-4,6,12-19H2,(H,34,36,37)
InChIKeyPCBIUBDBZDZMGF-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.04
Rot. Bonds9

About 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117082265) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117082265
Molecular FormulaC29H32F3N9O
Molecular Weight579.63 g/mol
Exact Mass579.27
IUPAC Name1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(N2CCN(c3ccccn3)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N9O/c30-29(31,32)22-9-7-21(8-10-22)19-41-20-35-25-26(34-12-4-14-39-13-3-6-24(39)42)36-28(37-27(25)41)40-17-15-38(16-18-40)23-5-1-2-11-33-23/h1-2,5,7-11,20H,3-4,6,12-19H2,(H,34,36,37)
InChIKeyPCBIUBDBZDZMGF-UHFFFAOYSA-N
XLogP4.04
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117082265) is 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(N2CCN(c3ccccn3)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is PCBIUBDBZDZMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c30-29(31,32)22-9-7-21(8-10-22)19-41-20-35-25-26(34-12-4-14-39-13-3-6-24(39)42)36-28(37-27(25)41)40-17-15-38(16-18-40)23-5-1-2-11-33-23/h1-2,5,7-11,20H,3-4,6,12-19H2,(H,34,36,37).
What are the key properties of 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 579.63 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117082265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).