3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C26H33N9O — CID 166770094

IUPAC3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3cc(N4CCOCC4)ccc23)n[nH]1
InChIInChI=1S/C26H33N9O/c1-17-13-24(33-32-17)30-25-22-6-5-19(34-9-11-36-12-10-34)16-23(22)29-26(31-25)28-18-14-20-3-4-21(15-18)35(20)8-2-7-27/h5-6,13,16,18,20-21H,2-4,8-12,14-15H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyVOXAEQANIWIGNQ-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.56
Rot. Bonds7

About 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 166770094) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID166770094
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3cc(N4CCOCC4)ccc23)n[nH]1
InChIInChI=1S/C26H33N9O/c1-17-13-24(33-32-17)30-25-22-6-5-19(34-9-11-36-12-10-34)16-23(22)29-26(31-25)28-18-14-20-3-4-21(15-18)35(20)8-2-7-27/h5-6,13,16,18,20-21H,2-4,8-12,14-15H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyVOXAEQANIWIGNQ-UHFFFAOYSA-N
XLogP3.56
TPSA118.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 166770094) is 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3cc(N4CCOCC4)ccc23)n[nH]1.
What is the InChIKey of 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is VOXAEQANIWIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-17-13-24(33-32-17)30-25-22-6-5-19(34-9-11-36-12-10-34)16-23(22)29-26(31-25)28-18-14-20-3-4-21(15-18)35(20)8-2-7-27/h5-6,13,16,18,20-21H,2-4,8-12,14-15H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 487.61 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 166770094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).