[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C26H31N5O2S — CID 58716761

IUPAC[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C26H31N5O2S/c1-26(2,17-32)18-34-22-9-5-19(6-10-22)23-11-12-28-25(30-23)29-21-7-3-20(4-8-21)24(33)31-15-13-27-14-16-31/h3-12,27,32H,13-18H2,1-2H3,(H,28,29,30)
InChIKeyKQFUQAMRHARYNG-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.04
Rot. Bonds8

About [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 58716761) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
PubChem CID58716761
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C26H31N5O2S/c1-26(2,17-32)18-34-22-9-5-19(6-10-22)23-11-12-28-25(30-23)29-21-7-3-20(4-8-21)24(33)31-15-13-27-14-16-31/h3-12,27,32H,13-18H2,1-2H3,(H,28,29,30)
InChIKeyKQFUQAMRHARYNG-UHFFFAOYSA-N
XLogP4.04
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 58716761) is [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is CC(C)(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1.
What is the InChIKey of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is KQFUQAMRHARYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-26(2,17-32)18-34-22-9-5-19(6-10-22)23-11-12-28-25(30-23)29-21-7-3-20(4-8-21)24(33)31-15-13-27-14-16-31/h3-12,27,32H,13-18H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 477.63 g/mol, XLogP of 4.04, 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-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58716761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).