1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol

C23H24N8O2 — CID 137495780

IUPAC1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol
SMILESCc1ncc(-c2cnc(C(O)N3CCCNCC3)nc2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H24N8O2/c1-15-19(22-30-29-21(33-22)16-6-3-2-4-7-16)28-18(14-25-15)17-12-26-20(27-13-17)23(32)31-10-5-8-24-9-11-31/h2-4,6-7,12-14,23-24,32H,5,8-11H2,1H3
InChIKeyGNXMZNRKECZVDH-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.25
Rot. Bonds5

About 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol

1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol (PubChem CID 137495780) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol
PubChem CID137495780
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol
SMILESCc1ncc(-c2cnc(C(O)N3CCCNCC3)nc2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H24N8O2/c1-15-19(22-30-29-21(33-22)16-6-3-2-4-7-16)28-18(14-25-15)17-12-26-20(27-13-17)23(32)31-10-5-8-24-9-11-31/h2-4,6-7,12-14,23-24,32H,5,8-11H2,1H3
InChIKeyGNXMZNRKECZVDH-UHFFFAOYSA-N
XLogP2.25
TPSA125.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol?
The IUPAC name of 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol (CID 137495780) is 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol?
The canonical SMILES for 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol is Cc1ncc(-c2cnc(C(O)N3CCCNCC3)nc2)nc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol?
The InChIKey is GNXMZNRKECZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-15-19(22-30-29-21(33-22)16-6-3-2-4-7-16)28-18(14-25-15)17-12-26-20(27-13-17)23(32)31-10-5-8-24-9-11-31/h2-4,6-7,12-14,23-24,32H,5,8-11H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol?
1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol has a molecular weight of 444.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]methanol is sourced from PubChem (CID 137495780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).