4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine

C22H25N5O4S — CID 122342549

IUPAC4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C22H25N5O4S/c1-17-23-21(25-7-2-3-8-25)16-22(24-17)26-9-11-27(12-10-26)32(28,29)18-5-6-19-20(15-18)31-14-4-13-30-19/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyWMLYCBVHKWUGGX-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.25
Rot. Bonds4

About 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine (PubChem CID 122342549) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
PubChem CID122342549
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C22H25N5O4S/c1-17-23-21(25-7-2-3-8-25)16-22(24-17)26-9-11-27(12-10-26)32(28,29)18-5-6-19-20(15-18)31-14-4-13-30-19/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyWMLYCBVHKWUGGX-UHFFFAOYSA-N
XLogP2.25
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337885
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332455
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 50748470
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167905434
6-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122342567
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 122342832
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342293

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine?
The IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine (CID 122342549) is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine?
The canonical SMILES for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc(-n2cccc2)n1.
What is the InChIKey of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine?
The InChIKey is WMLYCBVHKWUGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-17-23-21(25-7-2-3-8-25)16-22(24-17)26-9-11-27(12-10-26)32(28,29)18-5-6-19-20(15-18)31-14-4-13-30-19/h2-3,5-8,15-16H,4,9-14H2,1H3.
What are the key properties of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine?
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine has a molecular weight of 455.54 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 122342549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).