3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C22H27N7O3 — CID 166769909

IUPAC3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3CC4CCCC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C22H27N7O3/c1-12-8-19(28-27-12)25-20-17-7-6-16(32-2)11-18(17)24-21(26-20)23-13-9-14-4-3-5-15(10-13)29(14)22(30)31/h6-8,11,13-15H,3-5,9-10H2,1-2H3,(H,30,31)(H3,23,24,25,26,27,28)
InChIKeyJLYYOTLDJKBOOV-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.89
Rot. Bonds5

About 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 166769909) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID166769909
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3CC4CCCC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C22H27N7O3/c1-12-8-19(28-27-12)25-20-17-7-6-16(32-2)11-18(17)24-21(26-20)23-13-9-14-4-3-5-15(10-13)29(14)22(30)31/h6-8,11,13-15H,3-5,9-10H2,1-2H3,(H,30,31)(H3,23,24,25,26,27,28)
InChIKeyJLYYOTLDJKBOOV-UHFFFAOYSA-N
XLogP3.89
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 166769909) is 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is COc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3CC4CCCC(C3)N4C(=O)O)nc2c1.
What is the InChIKey of 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is JLYYOTLDJKBOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-12-8-19(28-27-12)25-20-17-7-6-16(32-2)11-18(17)24-21(26-20)23-13-9-14-4-3-5-15(10-13)29(14)22(30)31/h6-8,11,13-15H,3-5,9-10H2,1-2H3,(H,30,31)(H3,23,24,25,26,27,28).
What are the key properties of 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 166769909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).