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

C22H21N9O2 — CID 59471834

IUPAC[5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2cnc(C(=O)N3CCCNCC3)nc2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H21N9O2/c23-18-17(21-30-29-20(33-21)14-5-2-1-3-6-14)28-16(13-25-18)15-11-26-19(27-12-15)22(32)31-9-4-7-24-8-10-31/h1-3,5-6,11-13,24H,4,7-10H2,(H2,23,25)
InChIKeyJAKDSOOJUJEXHL-UHFFFAOYSA-N
MW443.47 g/mol
LogP1.67
Rot. Bonds4

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

[5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 59471834) has the molecular formula C22H21N9O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID59471834
Molecular FormulaC22H21N9O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name[5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2cnc(C(=O)N3CCCNCC3)nc2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H21N9O2/c23-18-17(21-30-29-20(33-21)14-5-2-1-3-6-14)28-16(13-25-18)15-11-26-19(27-12-15)22(32)31-9-4-7-24-8-10-31/h1-3,5-6,11-13,24H,4,7-10H2,(H2,23,25)
InChIKeyJAKDSOOJUJEXHL-UHFFFAOYSA-N
XLogP1.67
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone (CID 59471834) is [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone is Nc1ncc(-c2cnc(C(=O)N3CCCNCC3)nc2)nc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is JAKDSOOJUJEXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O2/c23-18-17(21-30-29-20(33-21)14-5-2-1-3-6-14)28-16(13-25-18)15-11-26-19(27-12-15)22(32)31-9-4-7-24-8-10-31/h1-3,5-6,11-13,24H,4,7-10H2,(H2,23,25).
What are the key properties of [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone?
[5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 443.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]pyrimidin-2-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 59471834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).