2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one

C24H16N6O2 — CID 20604308

IUPAC2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one
SMILESO=c1oc2ccc(Nc3nc(Nc4ccn[nH]4)c4ccccc4n3)cc2c2ccccc12
InChIInChI=1S/C24H16N6O2/c31-23-16-6-2-1-5-15(16)18-13-14(9-10-20(18)32-23)26-24-27-19-8-4-3-7-17(19)22(29-24)28-21-11-12-25-30-21/h1-13H,(H3,25,26,27,28,29,30)
InChIKeyOGWRVTYQWGNZSP-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.10
Rot. Bonds4

About 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one

2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one (PubChem CID 20604308) has the molecular formula C24H16N6O2 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one.

Molecular Properties

Compound Name2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one
PubChem CID20604308
Molecular FormulaC24H16N6O2
Molecular Weight420.43 g/mol
Exact Mass420.13
IUPAC Name2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one
SMILESO=c1oc2ccc(Nc3nc(Nc4ccn[nH]4)c4ccccc4n3)cc2c2ccccc12
InChIInChI=1S/C24H16N6O2/c31-23-16-6-2-1-5-15(16)18-13-14(9-10-20(18)32-23)26-24-27-19-8-4-3-7-17(19)22(29-24)28-21-11-12-25-30-21/h1-13H,(H3,25,26,27,28,29,30)
InChIKeyOGWRVTYQWGNZSP-UHFFFAOYSA-N
XLogP5.10
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one?
The IUPAC name of 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one (CID 20604308) is 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one.
What is the SMILES notation for 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one?
The canonical SMILES for 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one is O=c1oc2ccc(Nc3nc(Nc4ccn[nH]4)c4ccccc4n3)cc2c2ccccc12.
What is the InChIKey of 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one?
The InChIKey is OGWRVTYQWGNZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O2/c31-23-16-6-2-1-5-15(16)18-13-14(9-10-20(18)32-23)26-24-27-19-8-4-3-7-17(19)22(29-24)28-21-11-12-25-30-21/h1-13H,(H3,25,26,27,28,29,30).
What are the key properties of 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one?
2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one has a molecular weight of 420.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one is sourced from PubChem (CID 20604308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).