4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine

C26H38N6O3S — CID 66904718

IUPAC4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)cc1
InChIInChI=1S/C26H38N6O3S/c1-35-23-6-8-24(9-7-23)36(33,34)32-18-12-22(13-19-32)31-17-11-21(20-31)28-26-27-14-10-25(29-26)30-15-4-2-3-5-16-30/h6-10,14,21-22H,2-5,11-13,15-20H2,1H3,(H,27,28,29)
InChIKeyWODUUGXVDLHXSQ-UHFFFAOYSA-N
MW514.70 g/mol
LogP3.21
Rot. Bonds7

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

4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66904718) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID66904718
Molecular FormulaC26H38N6O3S
Molecular Weight514.70 g/mol
Exact Mass514.27
IUPAC Name4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)cc1
InChIInChI=1S/C26H38N6O3S/c1-35-23-6-8-24(9-7-23)36(33,34)32-18-12-22(13-19-32)31-17-11-21(20-31)28-26-27-14-10-25(29-26)30-15-4-2-3-5-16-30/h6-10,14,21-22H,2-5,11-13,15-20H2,1H3,(H,27,28,29)
InChIKeyWODUUGXVDLHXSQ-UHFFFAOYSA-N
XLogP3.21
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903453
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-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
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-(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-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904612
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-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine
CID 66904180
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 66903209

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 66904718) is 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine is COc1ccc(S(=O)(=O)N2CCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is WODUUGXVDLHXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3S/c1-35-23-6-8-24(9-7-23)36(33,34)32-18-12-22(13-19-32)31-17-11-21(20-31)28-26-27-14-10-25(29-26)30-15-4-2-3-5-16-30/h6-10,14,21-22H,2-5,11-13,15-20H2,1H3,(H,27,28,29).
What are the key properties of 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 514.70 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).