6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

C20H18N8O2 — CID 57498025

IUPAC6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESCOCc1cc(Nc2nc(Nc3ccc4c(=O)[nH][nH]c4c3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H18N8O2/c1-30-10-12-9-17(27-25-12)23-18-13-4-2-3-5-15(13)22-20(24-18)21-11-6-7-14-16(8-11)26-28-19(14)29/h2-9H,10H2,1H3,(H2,26,28,29)(H3,21,22,23,24,25,27)
InChIKeyMIJYZQZPDAEQTF-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.16
Rot. Bonds6

About 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 57498025) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
PubChem CID57498025
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESCOCc1cc(Nc2nc(Nc3ccc4c(=O)[nH][nH]c4c3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H18N8O2/c1-30-10-12-9-17(27-25-12)23-18-13-4-2-3-5-15(13)22-20(24-18)21-11-6-7-14-16(8-11)26-28-19(14)29/h2-9H,10H2,1H3,(H2,26,28,29)(H3,21,22,23,24,25,27)
InChIKeyMIJYZQZPDAEQTF-UHFFFAOYSA-N
XLogP3.16
TPSA136.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (CID 57498025) is 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is COCc1cc(Nc2nc(Nc3ccc4c(=O)[nH][nH]c4c3)nc3ccccc23)n[nH]1.
What is the InChIKey of 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is MIJYZQZPDAEQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-30-10-12-9-17(27-25-12)23-18-13-4-2-3-5-15(13)22-20(24-18)21-11-6-7-14-16(8-11)26-28-19(14)29/h2-9H,10H2,1H3,(H2,26,28,29)(H3,21,22,23,24,25,27).
What are the key properties of 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 402.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 57498025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).