3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C21H26N8S — CID 146645747

IUPAC3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3sc(C)cc23)n[nH]1
InChIInChI=1S/C21H26N8S/c1-12-8-18(28-27-12)24-19-17-9-13(2)30-20(17)26-21(25-19)23-14-10-15-4-5-16(11-14)29(15)7-3-6-22/h8-9,14-16H,3-5,7,10-11H2,1-2H3,(H3,23,24,25,26,27,28)/t14?,15-,16+
InChIKeyJTPBRPXZCPBCLD-MQVJKMGUSA-N
MW422.56 g/mol
LogP4.10
Rot. Bonds6

About 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146645747) has the molecular formula C21H26N8S and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146645747
Molecular FormulaC21H26N8S
Molecular Weight422.56 g/mol
Exact Mass422.20
IUPAC Name3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3sc(C)cc23)n[nH]1
InChIInChI=1S/C21H26N8S/c1-12-8-18(28-27-12)24-19-17-9-13(2)30-20(17)26-21(25-19)23-14-10-15-4-5-16(11-14)29(15)7-3-6-22/h8-9,14-16H,3-5,7,10-11H2,1-2H3,(H3,23,24,25,26,27,28)/t14?,15-,16+
InChIKeyJTPBRPXZCPBCLD-MQVJKMGUSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146645747) is 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3sc(C)cc23)n[nH]1.
What is the InChIKey of 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is JTPBRPXZCPBCLD-MQVJKMGUSA-N. The full InChI is InChI=1S/C21H26N8S/c1-12-8-18(28-27-12)24-19-17-9-13(2)30-20(17)26-21(25-19)23-14-10-15-4-5-16(11-14)29(15)7-3-6-22/h8-9,14-16H,3-5,7,10-11H2,1-2H3,(H3,23,24,25,26,27,28)/t14?,15-,16+.
What are the key properties of 3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-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-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146645747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).