3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C21H26N8S — CID 146646011

IUPAC3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3c(C)csc23)n[nH]1
InChIInChI=1S/C21H26N8S/c1-12-11-30-19-18(12)25-21(26-20(19)24-17-8-13(2)27-28-17)23-14-9-15-4-5-16(10-14)29(15)7-3-6-22/h8,11,14-16H,3-5,7,9-10H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyZIPGBEQIOIIKOU-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.10
Rot. Bonds6

About 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146646011) has the molecular formula C21H26N8S and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146646011
Molecular FormulaC21H26N8S
Molecular Weight422.56 g/mol
Exact Mass422.20
IUPAC Name3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3c(C)csc23)n[nH]1
InChIInChI=1S/C21H26N8S/c1-12-11-30-19-18(12)25-21(26-20(19)24-17-8-13(2)27-28-17)23-14-9-15-4-5-16(10-14)29(15)7-3-6-22/h8,11,14-16H,3-5,7,9-10H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyZIPGBEQIOIIKOU-UHFFFAOYSA-N
XLogP4.10
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-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-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146646011) is 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)nc3c(C)csc23)n[nH]1.
What is the InChIKey of 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is ZIPGBEQIOIIKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8S/c1-12-11-30-19-18(12)25-21(26-20(19)24-17-8-13(2)27-28-17)23-14-9-15-4-5-16(10-14)29(15)7-3-6-22/h8,11,14-16H,3-5,7,9-10H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 422.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146646011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).