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

C22H28N8OS — CID 146645352

IUPAC2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CNC3CC3)nc3sccc23)n[nH]1
InChIInChI=1S/C22H28N8OS/c1-12-8-18(29-28-12)25-20-17-6-7-32-21(17)27-22(26-20)24-14-9-15-4-5-16(10-14)30(15)19(31)11-23-13-2-3-13/h6-8,13-16,23H,2-5,9-11H2,1H3,(H3,24,25,26,27,28,29)/t14?,15-,16+
InChIKeyYNIVEQNTBVSTBN-MQVJKMGUSA-N
MW452.59 g/mol
LogP3.15
Rot. Bonds7

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

2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 146645352) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID146645352
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Name2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CNC3CC3)nc3sccc23)n[nH]1
InChIInChI=1S/C22H28N8OS/c1-12-8-18(29-28-12)25-20-17-6-7-32-21(17)27-22(26-20)24-14-9-15-4-5-16(10-14)30(15)19(31)11-23-13-2-3-13/h6-8,13-16,23H,2-5,9-11H2,1H3,(H3,24,25,26,27,28,29)/t14?,15-,16+
InChIKeyYNIVEQNTBVSTBN-MQVJKMGUSA-N
XLogP3.15
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 146645352) is 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CNC3CC3)nc3sccc23)n[nH]1.
What is the InChIKey of 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is YNIVEQNTBVSTBN-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-12-8-18(29-28-12)25-20-17-6-7-32-21(17)27-22(26-20)24-14-9-15-4-5-16(10-14)30(15)19(31)11-23-13-2-3-13/h6-8,13-16,23H,2-5,9-11H2,1H3,(H3,24,25,26,27,28,29)/t14?,15-,16+.
What are the key properties of 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 452.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 146645352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).