5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine

C27H29N7O2S — CID 56955955

IUPAC5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine
SMILESCC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIInChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32)
InChIKeyIVXKQJAJTVBVLV-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.82
Rot. Bonds6

About 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine

5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine (PubChem CID 56955955) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine
PubChem CID56955955
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC Name5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine
SMILESCC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIInChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32)
InChIKeyIVXKQJAJTVBVLV-UHFFFAOYSA-N
XLogP3.82
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
2-(3-pyrrolidin-1-ylsulfonylphenyl)pyridin-3-ol
CID 53218283
formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 172910349
1-[4-(4-chlorophenyl)-2-pyridinyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 171059988
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53111656
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
CID 129143741
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 33155139
4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 133407485
5-(4-methylsulfonylpiperazin-1-yl)sulfonylpyrimidin-2-amine
CID 62992250

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
The IUPAC name of 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine (CID 56955955) is 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine is CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1.
What is the InChIKey of 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
The InChIKey is IVXKQJAJTVBVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32).
What are the key properties of 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine has a molecular weight of 515.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 56955955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).