N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine

C20H22N6O — CID 175804241

IUPACN-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3nccc(C4=CC=CC=NO4)n3)nc2)CC1
InChIInChI=1S/C20H22N6O/c1-26-12-8-15(9-13-26)16-5-6-19(22-14-16)25-20-21-11-7-17(24-20)18-4-2-3-10-23-27-18/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,21,22,24,25)
InChIKeyDAYLDXOLSSQKGY-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.34
Rot. Bonds4

About N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine

N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine (PubChem CID 175804241) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine
PubChem CID175804241
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC NameN-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3nccc(C4=CC=CC=NO4)n3)nc2)CC1
InChIInChI=1S/C20H22N6O/c1-26-12-8-15(9-13-26)16-5-6-19(22-14-16)25-20-21-11-7-17(24-20)18-4-2-3-10-23-27-18/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,21,22,24,25)
InChIKeyDAYLDXOLSSQKGY-UHFFFAOYSA-N
XLogP3.34
TPSA75.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine (CID 175804241) is N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine is CN1CCC(c2ccc(Nc3nccc(C4=CC=CC=NO4)n3)nc2)CC1.
What is the InChIKey of N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine?
The InChIKey is DAYLDXOLSSQKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-26-12-8-15(9-13-26)16-5-6-19(22-14-16)25-20-21-11-7-17(24-20)18-4-2-3-10-23-27-18/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,21,22,24,25).
What are the key properties of N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine?
N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine has a molecular weight of 362.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-(oxazepin-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 175804241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).