[1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate

C28H34F2N6O4S — CID 70056409

IUPAC[1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate
SMILESCC(=O)Nc1c(N)ncnc1SCC(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)OC(C)=O.O
InChIInChI=1S/C28H32F2N6O3S.H2O/c1-18(37)34-25-27(31)32-17-33-28(25)40-16-24(39-19(2)38)15-35-11-13-36(14-12-35)26(20-3-7-22(29)8-4-20)21-5-9-23(30)10-6-21;/h3-10,17,24,26H,11-16H2,1-2H3,(H,34,37)(H2,31,32,33);1H2
InChIKeyBCUKAHWKODODCV-UHFFFAOYSA-N
MW588.68 g/mol
LogP2.90
Rot. Bonds10

About [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate

[1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate (PubChem CID 70056409) has the molecular formula C28H34F2N6O4S and a molecular weight of 588.68 g/mol. Its IUPAC name is [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate.

Molecular Properties

Compound Name[1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate
PubChem CID70056409
Molecular FormulaC28H34F2N6O4S
Molecular Weight588.68 g/mol
Exact Mass588.23
IUPAC Name[1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate
SMILESCC(=O)Nc1c(N)ncnc1SCC(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)OC(C)=O.O
InChIInChI=1S/C28H32F2N6O3S.H2O/c1-18(37)34-25-27(31)32-17-33-28(25)40-16-24(39-19(2)38)15-35-11-13-36(14-12-35)26(20-3-7-22(29)8-4-20)21-5-9-23(30)10-6-21;/h3-10,17,24,26H,11-16H2,1-2H3,(H,34,37)(H2,31,32,33);1H2
InChIKeyBCUKAHWKODODCV-UHFFFAOYSA-N
XLogP2.90
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate?
The IUPAC name of [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate (CID 70056409) is [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate.
What is the SMILES notation for [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate?
The canonical SMILES for [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate is CC(=O)Nc1c(N)ncnc1SCC(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)OC(C)=O.O.
What is the InChIKey of [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate?
The InChIKey is BCUKAHWKODODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O3S.H2O/c1-18(37)34-25-27(31)32-17-33-28(25)40-16-24(39-19(2)38)15-35-11-13-36(14-12-35)26(20-3-7-22(29)8-4-20)21-5-9-23(30)10-6-21;/h3-10,17,24,26H,11-16H2,1-2H3,(H,34,37)(H2,31,32,33);1H2.
What are the key properties of [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate?
[1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate has a molecular weight of 588.68 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-acetamido-6-aminopyrimidin-4-yl)sulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-yl] acetate;hydrate is sourced from PubChem (CID 70056409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).