[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C24H27N5O2S — CID 70292449

IUPAC[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(SCCCO)cc3)n2)cc1)N1CCNCC1
InChIInChI=1S/C24H27N5O2S/c30-16-1-17-32-21-8-4-18(5-9-21)22-10-11-26-24(28-22)27-20-6-2-19(3-7-20)23(31)29-14-12-25-13-15-29/h2-11,25,30H,1,12-17H2,(H,26,27,28)
InChIKeySNLSCYYUGBXFBF-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.41
Rot. Bonds8

About [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 70292449) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
PubChem CID70292449
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(SCCCO)cc3)n2)cc1)N1CCNCC1
InChIInChI=1S/C24H27N5O2S/c30-16-1-17-32-21-8-4-18(5-9-21)22-10-11-26-24(28-22)27-20-6-2-19(3-7-20)23(31)29-14-12-25-13-15-29/h2-11,25,30H,1,12-17H2,(H,26,27,28)
InChIKeySNLSCYYUGBXFBF-UHFFFAOYSA-N
XLogP3.41
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 70292449) is [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is O=C(c1ccc(Nc2nccc(-c3ccc(SCCCO)cc3)n2)cc1)N1CCNCC1.
What is the InChIKey of [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is SNLSCYYUGBXFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c30-16-1-17-32-21-8-4-18(5-9-21)22-10-11-26-24(28-22)27-20-6-2-19(3-7-20)23(31)29-14-12-25-13-15-29/h2-11,25,30H,1,12-17H2,(H,26,27,28).
What are the key properties of [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 449.58 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 70292449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).