3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C19H23N9S — CID 146645971

IUPAC3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3scnc23)n[nH]1
InChIInChI=1S/C19H23N9S/c1-11-7-15(27-26-11)23-17-16-18(29-10-21-16)25-19(24-17)22-12-8-13-3-4-14(9-12)28(13)6-2-5-20/h7,10,12-14H,2-4,6,8-9H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyQKAITMXKJMLSOU-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.18
Rot. Bonds6

About 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146645971) has the molecular formula C19H23N9S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146645971
Molecular FormulaC19H23N9S
Molecular Weight409.52 g/mol
Exact Mass409.18
IUPAC Name3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3scnc23)n[nH]1
InChIInChI=1S/C19H23N9S/c1-11-7-15(27-26-11)23-17-16-18(29-10-21-16)25-19(24-17)22-12-8-13-3-4-14(9-12)28(13)6-2-5-20/h7,10,12-14H,2-4,6,8-9H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyQKAITMXKJMLSOU-UHFFFAOYSA-N
XLogP3.18
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-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-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146645971) is 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3scnc23)n[nH]1.
What is the InChIKey of 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is QKAITMXKJMLSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9S/c1-11-7-15(27-26-11)23-17-16-18(29-10-21-16)25-19(24-17)22-12-8-13-3-4-14(9-12)28(13)6-2-5-20/h7,10,12-14H,2-4,6,8-9H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 409.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146645971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).