(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

C23H20N10O — CID 73441896

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H20N10O/c34-22(31-12-14-32(15-13-31)23-24-10-3-11-25-23)16-6-8-17(9-7-16)26-20-21-28-29-30-33(21)19-5-2-1-4-18(19)27-20/h1-11H,12-15H2,(H,26,27)
InChIKeyKDDGVZUMYJMSJB-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.17
Rot. Bonds4

About (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (PubChem CID 73441896) has the molecular formula C23H20N10O and a molecular weight of 452.48 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
PubChem CID73441896
Molecular FormulaC23H20N10O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H20N10O/c34-22(31-12-14-32(15-13-31)23-24-10-3-11-25-23)16-6-8-17(9-7-16)26-20-21-28-29-30-33(21)19-5-2-1-4-18(19)27-20/h1-11H,12-15H2,(H,26,27)
InChIKeyKDDGVZUMYJMSJB-UHFFFAOYSA-N
XLogP2.17
TPSA117.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (CID 73441896) is (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
The InChIKey is KDDGVZUMYJMSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N10O/c34-22(31-12-14-32(15-13-31)23-24-10-3-11-25-23)16-6-8-17(9-7-16)26-20-21-28-29-30-33(21)19-5-2-1-4-18(19)27-20/h1-11H,12-15H2,(H,26,27).
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone has a molecular weight of 452.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is sourced from PubChem (CID 73441896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).