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

C50H56F4N14O3S2 — CID 88527467

IUPACbis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate
SMILESNc1nc(SCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1.Nc1nc(SCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1.O
InChIInChI=1S/2C25H27F2N7OS.H2O/c2*26-18-5-1-16(2-6-18)22(17-3-7-19(27)8-4-17)34-11-9-33(10-12-34)13-20(35)14-36-24-21-23(30-15-29-21)31-25(28)32-24;/h2*1-8,15,20,22,35H,9-14H2,(H3,28,29,30,31,32);1H2
InChIKeyYVSBPFSRUPLKOW-UHFFFAOYSA-N
MW1041.22 g/mol
LogP5.32
Rot. Bonds16

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

bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate (PubChem CID 88527467) has the molecular formula C50H56F4N14O3S2 and a molecular weight of 1041.22 g/mol. Its IUPAC name is bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate.

Molecular Properties

Compound Namebis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate
PubChem CID88527467
Molecular FormulaC50H56F4N14O3S2
Molecular Weight1041.22 g/mol
Exact Mass1040.40
IUPAC Namebis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate
SMILESNc1nc(SCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1.Nc1nc(SCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1.O
InChIInChI=1S/2C25H27F2N7OS.H2O/c2*26-18-5-1-16(2-6-18)22(17-3-7-19(27)8-4-17)34-11-9-33(10-12-34)13-20(35)14-36-24-21-23(30-15-29-21)31-25(28)32-24;/h2*1-8,15,20,22,35H,9-14H2,(H3,28,29,30,31,32);1H2
InChIKeyYVSBPFSRUPLKOW-UHFFFAOYSA-N
XLogP5.32
TPSA245.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.22
LogP ≤ 55.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 15031176
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
CID 114788446
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol
CID 54052191
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methoxypropan-2-ol
CID 58891222
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
CID 166565114
[1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate
CID 70056409
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 167287922
3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
CID 166565164
1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol
CID 135671347
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 3072736

Frequently Asked Questions

What is the IUPAC name of bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate?
The IUPAC name of bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate (CID 88527467) is bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate.
What is the SMILES notation for bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate?
The canonical SMILES for bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate is Nc1nc(SCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1.Nc1nc(SCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1.O.
What is the InChIKey of bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate?
The InChIKey is YVSBPFSRUPLKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27F2N7OS.H2O/c2*26-18-5-1-16(2-6-18)22(17-3-7-19(27)8-4-17)34-11-9-33(10-12-34)13-20(35)14-36-24-21-23(30-15-29-21)31-25(28)32-24;/h2*1-8,15,20,22,35H,9-14H2,(H3,28,29,30,31,32);1H2.
What are the key properties of bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate?
bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate has a molecular weight of 1041.22 g/mol, XLogP of 5.32, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate is sourced from PubChem (CID 88527467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).