1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol

C25H27F2N7O — CID 10005335

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27F2N7O/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)34-11-9-33(10-12-34)14-21(35)13-28-24-22-25(30-15-29-22)32-16-31-24/h1-8,15-16,21,23,35H,9-14H2,(H2,28,29,30,31,32)
InChIKeyHLQZZTRYYYLXST-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.81
Rot. Bonds8

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol (PubChem CID 10005335) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol
PubChem CID10005335
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27F2N7O/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)34-11-9-33(10-12-34)14-21(35)13-28-24-22-25(30-15-29-22)32-16-31-24/h1-8,15-16,21,23,35H,9-14H2,(H2,28,29,30,31,32)
InChIKeyHLQZZTRYYYLXST-UHFFFAOYSA-N
XLogP2.81
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol (CID 10005335) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol is OC(CNc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol?
The InChIKey is HLQZZTRYYYLXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)34-11-9-33(10-12-34)14-21(35)13-28-24-22-25(30-15-29-22)32-16-31-24/h1-8,15-16,21,23,35H,9-14H2,(H2,28,29,30,31,32).
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol has a molecular weight of 479.54 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-ol is sourced from PubChem (CID 10005335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).