4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine

C26H38N6O2S — CID 66903312

IUPAC4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C26H38N6O2S/c33-35(34,24-12-4-3-5-13-24)32-19-9-11-23(21-32)31-18-8-10-22(20-31)28-26-27-15-14-25(29-26)30-16-6-1-2-7-17-30/h3-5,12-15,22-23H,1-2,6-11,16-21H2,(H,27,28,29)
InChIKeyPERAVMZUKCWIOF-UHFFFAOYSA-N
MW498.70 g/mol
LogP3.59
Rot. Bonds6

About 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine (PubChem CID 66903312) has the molecular formula C26H38N6O2S and a molecular weight of 498.70 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
PubChem CID66903312
Molecular FormulaC26H38N6O2S
Molecular Weight498.70 g/mol
Exact Mass498.28
IUPAC Name4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C26H38N6O2S/c33-35(34,24-12-4-3-5-13-24)32-19-9-11-23(21-32)31-18-8-10-22(20-31)28-26-27-15-14-25(29-26)30-16-6-1-2-7-17-30/h3-5,12-15,22-23H,1-2,6-11,16-21H2,(H,27,28,29)
InChIKeyPERAVMZUKCWIOF-UHFFFAOYSA-N
XLogP3.59
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine
CID 66903733
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903290
4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine
CID 66904180
4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904483
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 66903974
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
CID 66904456
4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904718
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 66904286

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine (CID 66903312) is 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine is O=S(=O)(c1ccccc1)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is PERAVMZUKCWIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2S/c33-35(34,24-12-4-3-5-13-24)32-19-9-11-23(21-32)31-18-8-10-22(20-31)28-26-27-15-14-25(29-26)30-16-6-1-2-7-17-30/h3-5,12-15,22-23H,1-2,6-11,16-21H2,(H,27,28,29).
What are the key properties of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 498.70 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).