6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

C22H16N8O — CID 57498022

IUPAC6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3nc(Nc4n[nH]c5ccccc45)c4ccccc4n3)ccc12
InChIInChI=1S/C22H16N8O/c31-21-15-10-9-12(11-18(15)28-30-21)23-22-24-16-7-3-1-5-13(16)19(26-22)25-20-14-6-2-4-8-17(14)27-29-20/h1-11H,(H2,28,30,31)(H3,23,24,25,26,27,29)
InChIKeyHKWWJOARGFKPBH-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.16
Rot. Bonds4

About 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 57498022) has the molecular formula C22H16N8O and a molecular weight of 408.43 g/mol. Its IUPAC name is 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
PubChem CID57498022
Molecular FormulaC22H16N8O
Molecular Weight408.43 g/mol
Exact Mass408.14
IUPAC Name6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3nc(Nc4n[nH]c5ccccc45)c4ccccc4n3)ccc12
InChIInChI=1S/C22H16N8O/c31-21-15-10-9-12(11-18(15)28-30-21)23-22-24-16-7-3-1-5-13(16)19(26-22)25-20-14-6-2-4-8-17(14)27-29-20/h1-11H,(H2,28,30,31)(H3,23,24,25,26,27,29)
InChIKeyHKWWJOARGFKPBH-UHFFFAOYSA-N
XLogP4.16
TPSA127.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (CID 57498022) is 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Nc3nc(Nc4n[nH]c5ccccc45)c4ccccc4n3)ccc12.
What is the InChIKey of 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is HKWWJOARGFKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8O/c31-21-15-10-9-12(11-18(15)28-30-21)23-22-24-16-7-3-1-5-13(16)19(26-22)25-20-14-6-2-4-8-17(14)27-29-20/h1-11H,(H2,28,30,31)(H3,23,24,25,26,27,29).
What are the key properties of 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 408.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1H-indazol-3-ylamino)quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 57498022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).