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

C25H36N6O2S — CID 66903290

IUPAC4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)N1CCCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C25H36N6O2S/c32-34(33,23-10-4-3-5-11-23)31-17-8-9-22(20-31)30-18-13-21(19-30)27-25-26-14-12-24(28-25)29-15-6-1-2-7-16-29/h3-5,10-12,14,21-22H,1-2,6-9,13,15-20H2,(H,26,27,28)
InChIKeyBMJNGENQLDVRRR-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.20
Rot. Bonds6

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

4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66903290) has the molecular formula C25H36N6O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID66903290
Molecular FormulaC25H36N6O2S
Molecular Weight484.67 g/mol
Exact Mass484.26
IUPAC Name4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)N1CCCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C25H36N6O2S/c32-34(33,23-10-4-3-5-11-23)31-17-8-9-22(20-31)30-18-13-21(19-30)27-25-26-14-12-24(28-25)29-15-6-1-2-7-16-29/h3-5,10-12,14,21-22H,1-2,6-9,13,15-20H2,(H,26,27,28)
InChIKeyBMJNGENQLDVRRR-UHFFFAOYSA-N
XLogP3.20
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.20
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
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-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904483
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-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904718
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-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903453
4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 66903974
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
CID 66904456
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 66903290) is 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine is O=S(=O)(c1ccccc1)N1CCCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is BMJNGENQLDVRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2S/c32-34(33,23-10-4-3-5-11-23)31-17-8-9-22(20-31)30-18-13-21(19-30)27-25-26-14-12-24(28-25)29-15-6-1-2-7-16-29/h3-5,10-12,14,21-22H,1-2,6-9,13,15-20H2,(H,26,27,28).
What are the key properties of 4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 484.67 g/mol, XLogP of 3.20, 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]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).