1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one

C26H44N6O — CID 66903475

IUPAC1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C26H44N6O/c1-3-9-21(2)25(33)31-18-12-23(13-19-31)32-17-8-10-22(20-32)28-26-27-14-11-24(29-26)30-15-6-4-5-7-16-30/h11,14,21-23H,3-10,12-13,15-20H2,1-2H3,(H,27,28,29)
InChIKeyJZIJAUNUSBFGJP-UHFFFAOYSA-N
MW456.68 g/mol
LogP4.16
Rot. Bonds7

About 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one (PubChem CID 66903475) has the molecular formula C26H44N6O and a molecular weight of 456.68 g/mol. Its IUPAC name is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
PubChem CID66903475
Molecular FormulaC26H44N6O
Molecular Weight456.68 g/mol
Exact Mass456.36
IUPAC Name1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C26H44N6O/c1-3-9-21(2)25(33)31-18-12-23(13-19-31)32-17-8-10-22(20-32)28-26-27-14-11-24(29-26)30-15-6-4-5-7-16-30/h11,14,21-23H,3-10,12-13,15-20H2,1-2H3,(H,27,28,29)
InChIKeyJZIJAUNUSBFGJP-UHFFFAOYSA-N
XLogP4.16
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one (CID 66903475) is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one?
The InChIKey is JZIJAUNUSBFGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O/c1-3-9-21(2)25(33)31-18-12-23(13-19-31)32-17-8-10-22(20-32)28-26-27-14-11-24(29-26)30-15-6-4-5-7-16-30/h11,14,21-23H,3-10,12-13,15-20H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one?
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one has a molecular weight of 456.68 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one is sourced from PubChem (CID 66903475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).