5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C32H35FN8O3 — CID 118537849

IUPAC5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCC1CN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)c4[nH]3)cc2)CCN1CCF
InChIInChI=1S/C32H35FN8O3/c1-21-18-41(15-14-39(21)13-10-33)25-5-2-22(3-6-25)31-37-30-29(35-20-36-32(30)38-31)23-4-7-27(24(16-23)17-34)44-26-8-11-40(12-9-26)28(43)19-42/h2-7,16,20-21,26,42H,8-15,18-19H2,1H3,(H,35,36,37,38)
InChIKeyKXVDHFNKHOZMOA-UHFFFAOYSA-N
MW598.68 g/mol
LogP3.40
Rot. Bonds8

About 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118537849) has the molecular formula C32H35FN8O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118537849
Molecular FormulaC32H35FN8O3
Molecular Weight598.68 g/mol
Exact Mass598.28
IUPAC Name5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCC1CN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)c4[nH]3)cc2)CCN1CCF
InChIInChI=1S/C32H35FN8O3/c1-21-18-41(15-14-39(21)13-10-33)25-5-2-22(3-6-25)31-37-30-29(35-20-36-32(30)38-31)23-4-7-27(24(16-23)17-34)44-26-8-11-40(12-9-26)28(43)19-42/h2-7,16,20-21,26,42H,8-15,18-19H2,1H3,(H,35,36,37,38)
InChIKeyKXVDHFNKHOZMOA-UHFFFAOYSA-N
XLogP3.40
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118537849) is 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is CC1CN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)c4[nH]3)cc2)CCN1CCF.
What is the InChIKey of 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is KXVDHFNKHOZMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8O3/c1-21-18-41(15-14-39(21)13-10-33)25-5-2-22(3-6-25)31-37-30-29(35-20-36-32(30)38-31)23-4-7-27(24(16-23)17-34)44-26-8-11-40(12-9-26)28(43)19-42/h2-7,16,20-21,26,42H,8-15,18-19H2,1H3,(H,35,36,37,38).
What are the key properties of 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 598.68 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118537849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).