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]-2-morpholin-4-ylethanone

C23H30N8O2S — CID 146645003

IUPAC1-[(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]-2-morpholin-4-ylethanone
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3sccc23)n[nH]1
InChIInChI=1S/C23H30N8O2S/c1-14-10-19(29-28-14)25-21-18-4-9-34-22(18)27-23(26-21)24-15-11-16-2-3-17(12-15)31(16)20(32)13-30-5-7-33-8-6-30/h4,9-10,15-17H,2-3,5-8,11-13H2,1H3,(H3,24,25,26,27,28,29)/t15?,16-,17+
InChIKeySCZZMYGDFKOAMU-ALOPSCKCSA-N
MW482.61 g/mol
LogP2.73
Rot. Bonds6

About 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]-2-morpholin-4-ylethanone

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]-2-morpholin-4-ylethanone (PubChem CID 146645003) has the molecular formula C23H30N8O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 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]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(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]-2-morpholin-4-ylethanone
PubChem CID146645003
Molecular FormulaC23H30N8O2S
Molecular Weight482.61 g/mol
Exact Mass482.22
IUPAC Name1-[(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]-2-morpholin-4-ylethanone
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3sccc23)n[nH]1
InChIInChI=1S/C23H30N8O2S/c1-14-10-19(29-28-14)25-21-18-4-9-34-22(18)27-23(26-21)24-15-11-16-2-3-17(12-15)31(16)20(32)13-30-5-7-33-8-6-30/h4,9-10,15-17H,2-3,5-8,11-13H2,1H3,(H3,24,25,26,27,28,29)/t15?,16-,17+
InChIKeySCZZMYGDFKOAMU-ALOPSCKCSA-N
XLogP2.73
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-morpholin-4-ylethanone?
The IUPAC name of 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]-2-morpholin-4-ylethanone (CID 146645003) is 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]-2-morpholin-4-ylethanone.
What is the SMILES notation for 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]-2-morpholin-4-ylethanone?
The canonical SMILES for 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]-2-morpholin-4-ylethanone is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3sccc23)n[nH]1.
What is the InChIKey of 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]-2-morpholin-4-ylethanone?
The InChIKey is SCZZMYGDFKOAMU-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H30N8O2S/c1-14-10-19(29-28-14)25-21-18-4-9-34-22(18)27-23(26-21)24-15-11-16-2-3-17(12-15)31(16)20(32)13-30-5-7-33-8-6-30/h4,9-10,15-17H,2-3,5-8,11-13H2,1H3,(H3,24,25,26,27,28,29)/t15?,16-,17+.
What are the key properties of 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]-2-morpholin-4-ylethanone?
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]-2-morpholin-4-ylethanone has a molecular weight of 482.61 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-morpholin-4-ylethanone is sourced from PubChem (CID 146645003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).