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

C30H40N6O2S — CID 66904180

IUPAC4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C30H40N6O2S/c37-39(38,28-14-13-24-9-3-4-10-25(24)21-28)36-20-8-12-27(23-36)35-19-7-11-26(22-35)32-30-31-16-15-29(33-30)34-17-5-1-2-6-18-34/h3-4,9-10,13-16,21,26-27H,1-2,5-8,11-12,17-20,22-23H2,(H,31,32,33)
InChIKeyYFVKTFUQNAFDER-UHFFFAOYSA-N
MW548.76 g/mol
LogP4.74
Rot. Bonds6

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

4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine (PubChem CID 66904180) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine
PubChem CID66904180
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Name4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C30H40N6O2S/c37-39(38,28-14-13-24-9-3-4-10-25(24)21-28)36-20-8-12-27(23-36)35-19-7-11-26(22-35)32-30-31-16-15-29(33-30)34-17-5-1-2-6-18-34/h3-4,9-10,13-16,21,26-27H,1-2,5-8,11-12,17-20,22-23H2,(H,31,32,33)
InChIKeyYFVKTFUQNAFDER-UHFFFAOYSA-N
XLogP4.74
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine (CID 66904180) is 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine is O=S(=O)(c1ccc2ccccc2c1)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is YFVKTFUQNAFDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S/c37-39(38,28-14-13-24-9-3-4-10-25(24)21-28)36-20-8-12-27(23-36)35-19-7-11-26(22-35)32-30-31-16-15-29(33-30)34-17-5-1-2-6-18-34/h3-4,9-10,13-16,21,26-27H,1-2,5-8,11-12,17-20,22-23H2,(H,31,32,33).
What are the key properties of 4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 548.76 g/mol, XLogP of 4.74, 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-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).