3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C22H25N7OS — CID 146645291

IUPAC3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESN#CCCN1C2CCC1CC(Nc1nc(Nc3ncc(CO)s3)c3ccccc3n1)C2
InChIInChI=1S/C22H25N7OS/c23-8-3-9-29-15-6-7-16(29)11-14(10-15)25-21-26-19-5-2-1-4-18(19)20(27-21)28-22-24-12-17(13-30)31-22/h1-2,4-5,12,14-16,30H,3,6-7,9-11,13H2,(H2,24,25,26,27,28)
InChIKeyFRARQXXRSFXNLQ-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.64
Rot. Bonds7

About 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146645291) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146645291
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESN#CCCN1C2CCC1CC(Nc1nc(Nc3ncc(CO)s3)c3ccccc3n1)C2
InChIInChI=1S/C22H25N7OS/c23-8-3-9-29-15-6-7-16(29)11-14(10-15)25-21-26-19-5-2-1-4-18(19)20(27-21)28-22-24-12-17(13-30)31-22/h1-2,4-5,12,14-16,30H,3,6-7,9-11,13H2,(H2,24,25,26,27,28)
InChIKeyFRARQXXRSFXNLQ-UHFFFAOYSA-N
XLogP3.64
TPSA109.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146645291) is 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is N#CCCN1C2CCC1CC(Nc1nc(Nc3ncc(CO)s3)c3ccccc3n1)C2.
What is the InChIKey of 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is FRARQXXRSFXNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c23-8-3-9-29-15-6-7-16(29)11-14(10-15)25-21-26-19-5-2-1-4-18(19)20(27-21)28-22-24-12-17(13-30)31-22/h1-2,4-5,12,14-16,30H,3,6-7,9-11,13H2,(H2,24,25,26,27,28).
What are the key properties of 3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 435.56 g/mol, XLogP of 3.64, 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-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146645291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).