6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine

C35H37F2N7O — CID 118420771

IUPAC6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine
SMILESFC1(F)CCN(c2ccc(Nc3nc(N(Cc4ccccc4)Cc4ccccc4)c4ncn(C5CCCCO5)c4n3)cc2)CC1
InChIInChI=1S/C35H37F2N7O/c36-35(37)18-20-42(21-19-35)29-16-14-28(15-17-29)39-34-40-32(31-33(41-34)44(25-38-31)30-13-7-8-22-45-30)43(23-26-9-3-1-4-10-26)24-27-11-5-2-6-12-27/h1-6,9-12,14-17,25,30H,7-8,13,18-24H2,(H,39,40,41)
InChIKeySGDDCPOBVVAHQJ-UHFFFAOYSA-N
MW609.73 g/mol
LogP7.71
Rot. Bonds9

About 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine

6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine (PubChem CID 118420771) has the molecular formula C35H37F2N7O and a molecular weight of 609.73 g/mol. Its IUPAC name is 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine
PubChem CID118420771
Molecular FormulaC35H37F2N7O
Molecular Weight609.73 g/mol
Exact Mass609.30
IUPAC Name6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine
SMILESFC1(F)CCN(c2ccc(Nc3nc(N(Cc4ccccc4)Cc4ccccc4)c4ncn(C5CCCCO5)c4n3)cc2)CC1
InChIInChI=1S/C35H37F2N7O/c36-35(37)18-20-42(21-19-35)29-16-14-28(15-17-29)39-34-40-32(31-33(41-34)44(25-38-31)30-13-7-8-22-45-30)43(23-26-9-3-1-4-10-26)24-27-11-5-2-6-12-27/h1-6,9-12,14-17,25,30H,7-8,13,18-24H2,(H,39,40,41)
InChIKeySGDDCPOBVVAHQJ-UHFFFAOYSA-N
XLogP7.71
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine?
The IUPAC name of 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine (CID 118420771) is 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine.
What is the SMILES notation for 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine?
The canonical SMILES for 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine is FC1(F)CCN(c2ccc(Nc3nc(N(Cc4ccccc4)Cc4ccccc4)c4ncn(C5CCCCO5)c4n3)cc2)CC1.
What is the InChIKey of 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine?
The InChIKey is SGDDCPOBVVAHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O/c36-35(37)18-20-42(21-19-35)29-16-14-28(15-17-29)39-34-40-32(31-33(41-34)44(25-38-31)30-13-7-8-22-45-30)43(23-26-9-3-1-4-10-26)24-27-11-5-2-6-12-27/h1-6,9-12,14-17,25,30H,7-8,13,18-24H2,(H,39,40,41).
What are the key properties of 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine?
6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine has a molecular weight of 609.73 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine is sourced from PubChem (CID 118420771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).