3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C25H32N8O2 — CID 146644804

IUPAC3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCOCCOc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc2c1
InChIInChI=1S/C25H32N8O2/c1-16-12-23(32-31-16)29-24-21-7-6-20(35-11-10-34-2)15-22(21)28-25(30-24)27-17-13-18-4-5-19(14-17)33(18)9-3-8-26/h6-7,12,15,17-19H,3-5,9-11,13-14H2,1-2H3,(H3,27,28,29,30,31,32)/t17?,18-,19+
InChIKeyPONPMVFNXKRFSV-YQQQUEKLSA-N
MW476.59 g/mol
LogP3.75
Rot. Bonds10

About 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146644804) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146644804
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCOCCOc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc2c1
InChIInChI=1S/C25H32N8O2/c1-16-12-23(32-31-16)29-24-21-7-6-20(35-11-10-34-2)15-22(21)28-25(30-24)27-17-13-18-4-5-19(14-17)33(18)9-3-8-26/h6-7,12,15,17-19H,3-5,9-11,13-14H2,1-2H3,(H3,27,28,29,30,31,32)/t17?,18-,19+
InChIKeyPONPMVFNXKRFSV-YQQQUEKLSA-N
XLogP3.75
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146644804) is 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is COCCOc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc2c1.
What is the InChIKey of 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is PONPMVFNXKRFSV-YQQQUEKLSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-16-12-23(32-31-16)29-24-21-7-6-20(35-11-10-34-2)15-22(21)28-25(30-24)27-17-13-18-4-5-19(14-17)33(18)9-3-8-26/h6-7,12,15,17-19H,3-5,9-11,13-14H2,1-2H3,(H3,27,28,29,30,31,32)/t17?,18-,19+.
What are the key properties of 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 476.59 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).