3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile

C23H27FN8 — CID 146645717

IUPAC3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3cc(F)ccc23)n[nH]1
InChIInChI=1S/C23H27FN8/c1-13-7-21(32-31-13)29-22-19-5-4-15(24)10-20(19)28-23(30-22)27-18-11-16-8-14(3-2-6-25)9-17(12-18)26-16/h4-5,7,10,14,16-18,26H,2-3,8-9,11-12H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyBXJCLSMPVZMWIC-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.16
Rot. Bonds6

About 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile

3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile (PubChem CID 146645717) has the molecular formula C23H27FN8 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
PubChem CID146645717
Molecular FormulaC23H27FN8
Molecular Weight434.52 g/mol
Exact Mass434.23
IUPAC Name3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3cc(F)ccc23)n[nH]1
InChIInChI=1S/C23H27FN8/c1-13-7-21(32-31-13)29-22-19-5-4-15(24)10-20(19)28-23(30-22)27-18-11-16-8-14(3-2-6-25)9-17(12-18)26-16/h4-5,7,10,14,16-18,26H,2-3,8-9,11-12H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyBXJCLSMPVZMWIC-UHFFFAOYSA-N
XLogP4.16
TPSA114.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
The IUPAC name of 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile (CID 146645717) is 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile.
What is the SMILES notation for 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
The canonical SMILES for 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3cc(F)ccc23)n[nH]1.
What is the InChIKey of 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
The InChIKey is BXJCLSMPVZMWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8/c1-13-7-21(32-31-13)29-22-19-5-4-15(24)10-20(19)28-23(30-22)27-18-11-16-8-14(3-2-6-25)9-17(12-18)26-16/h4-5,7,10,14,16-18,26H,2-3,8-9,11-12H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile has a molecular weight of 434.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile is sourced from PubChem (CID 146645717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).