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

C27H40N6O2S — CID 66903733

IUPACN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine
SMILESO=S(=O)(c1ccccc1)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C27H40N6O2S/c34-36(35,25-13-4-3-5-14-25)33-20-10-12-24(22-33)32-19-9-6-11-23(21-32)29-27-28-16-15-26(30-27)31-17-7-1-2-8-18-31/h3-5,13-16,23-24H,1-2,6-12,17-22H2,(H,28,29,30)
InChIKeyJWWNUSHHUXYCBX-UHFFFAOYSA-N
MW512.72 g/mol
LogP3.98
Rot. Bonds6

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

N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine (PubChem CID 66903733) has the molecular formula C27H40N6O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine
PubChem CID66903733
Molecular FormulaC27H40N6O2S
Molecular Weight512.72 g/mol
Exact Mass512.29
IUPAC NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine
SMILESO=S(=O)(c1ccccc1)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C27H40N6O2S/c34-36(35,25-13-4-3-5-14-25)33-20-10-12-24(22-33)32-19-9-6-11-23(21-32)29-27-28-16-15-26(30-27)31-17-7-1-2-8-18-31/h3-5,13-16,23-24H,1-2,6-12,17-22H2,(H,28,29,30)
InChIKeyJWWNUSHHUXYCBX-UHFFFAOYSA-N
XLogP3.98
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
CID 66903312
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
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine?
The IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine (CID 66903733) is N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine.
What is the SMILES notation for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine?
The canonical SMILES for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine is O=S(=O)(c1ccccc1)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine?
The InChIKey is JWWNUSHHUXYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O2S/c34-36(35,25-13-4-3-5-14-25)33-20-10-12-24(22-33)32-19-9-6-11-23(21-32)29-27-28-16-15-26(30-27)31-17-7-1-2-8-18-31/h3-5,13-16,23-24H,1-2,6-12,17-22H2,(H,28,29,30).
What are the key properties of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine?
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine has a molecular weight of 512.72 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine is sourced from PubChem (CID 66903733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).