2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile

C33H34F2N8O5 — CID 137413212

IUPAC2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
SMILESCOc1cc(-c2nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)c3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H34F2N8O5/c1-46-26-13-21(2-4-24(26)42-10-8-41(9-11-42)23-16-47-17-23)31-39-30-29(37-19-38-32(30)40-31)20-3-5-25(22(12-20)14-36)48-27-6-7-43(28(45)15-44)18-33(27,34)35/h2-5,12-13,19,23,27,44H,6-11,15-18H2,1H3,(H,37,38,39,40)/t27-/m0/s1
InChIKeyHPFYDDIDIDLVNC-MHZLTWQESA-N
MW660.68 g/mol
LogP2.70
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile

2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 137413212) has the molecular formula C33H34F2N8O5 and a molecular weight of 660.68 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID137413212
Molecular FormulaC33H34F2N8O5
Molecular Weight660.68 g/mol
Exact Mass660.26
IUPAC Name2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
SMILESCOc1cc(-c2nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)c3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H34F2N8O5/c1-46-26-13-21(2-4-24(26)42-10-8-41(9-11-42)23-16-47-17-23)31-39-30-29(37-19-38-32(30)40-31)20-3-5-25(22(12-20)14-36)48-27-6-7-43(28(45)15-44)18-33(27,34)35/h2-5,12-13,19,23,27,44H,6-11,15-18H2,1H3,(H,37,38,39,40)/t27-/m0/s1
InChIKeyHPFYDDIDIDLVNC-MHZLTWQESA-N
XLogP2.70
TPSA152.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile (CID 137413212) is 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile is COc1cc(-c2nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)c3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is HPFYDDIDIDLVNC-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34F2N8O5/c1-46-26-13-21(2-4-24(26)42-10-8-41(9-11-42)23-16-47-17-23)31-39-30-29(37-19-38-32(30)40-31)20-3-5-25(22(12-20)14-36)48-27-6-7-43(28(45)15-44)18-33(27,34)35/h2-5,12-13,19,23,27,44H,6-11,15-18H2,1H3,(H,37,38,39,40)/t27-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile has a molecular weight of 660.68 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 137413212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).