5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one

C25H21N7O — CID 58935778

IUPAC5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one
SMILESCC(C)c1cc2[nH][nH]c(=O)c2cc1-c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1
InChIInChI=1S/C25H21N7O/c1-13(2)16-12-21-18(25(33)32-30-21)11-17(16)23-26-19-9-5-3-7-14(19)22(27-23)28-24-15-8-4-6-10-20(15)29-31-24/h3-13H,1-2H3,(H2,30,32,33)(H2,26,27,28,29,31)
InChIKeyFSDSUCMWYHHHNP-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.21
Rot. Bonds4

About 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one

5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one (PubChem CID 58935778) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one
PubChem CID58935778
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one
SMILESCC(C)c1cc2[nH][nH]c(=O)c2cc1-c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1
InChIInChI=1S/C25H21N7O/c1-13(2)16-12-21-18(25(33)32-30-21)11-17(16)23-26-19-9-5-3-7-14(19)22(27-23)28-24-15-8-4-6-10-20(15)29-31-24/h3-13H,1-2H3,(H2,30,32,33)(H2,26,27,28,29,31)
InChIKeyFSDSUCMWYHHHNP-UHFFFAOYSA-N
XLogP5.21
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one (CID 58935778) is 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one is CC(C)c1cc2[nH][nH]c(=O)c2cc1-c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1.
What is the InChIKey of 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one?
The InChIKey is FSDSUCMWYHHHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c1-13(2)16-12-21-18(25(33)32-30-21)11-17(16)23-26-19-9-5-3-7-14(19)22(27-23)28-24-15-8-4-6-10-20(15)29-31-24/h3-13H,1-2H3,(H2,30,32,33)(H2,26,27,28,29,31).
What are the key properties of 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one?
5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one has a molecular weight of 435.49 g/mol, XLogP of 5.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indazol-3-ylamino)quinazolin-2-yl]-6-propan-2-yl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).