1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone

C24H32N8O2S — CID 146645008

IUPAC1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3sccc23)n[nH]1
InChIInChI=1S/C24H32N8O2S/c1-15-11-20(30-29-15)26-22-19-5-10-35-23(19)28-24(27-22)25-16-12-17-3-2-4-18(13-16)32(17)21(33)14-31-6-8-34-9-7-31/h5,10-11,16-18H,2-4,6-9,12-14H2,1H3,(H3,25,26,27,28,29,30)/t16?,17-,18+
InChIKeyPZNZINUUQYRGRB-AYHJJNSGSA-N
MW496.64 g/mol
LogP3.12
Rot. Bonds6

About 1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-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]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone (PubChem CID 146645008) has the molecular formula C24H32N8O2S and a molecular weight of 496.64 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]-9-azabicyclo[3.3.1]nonan-9-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]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone
PubChem CID146645008
Molecular FormulaC24H32N8O2S
Molecular Weight496.64 g/mol
Exact Mass496.24
IUPAC Name1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3sccc23)n[nH]1
InChIInChI=1S/C24H32N8O2S/c1-15-11-20(30-29-15)26-22-19-5-10-35-23(19)28-24(27-22)25-16-12-17-3-2-4-18(13-16)32(17)21(33)14-31-6-8-34-9-7-31/h5,10-11,16-18H,2-4,6-9,12-14H2,1H3,(H3,25,26,27,28,29,30)/t16?,17-,18+
InChIKeyPZNZINUUQYRGRB-AYHJJNSGSA-N
XLogP3.12
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 53.12
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]-9-azabicyclo[3.3.1]nonan-9-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]-9-azabicyclo[3.3.1]nonan-9-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]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone (CID 146645008) is 1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-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]-9-azabicyclo[3.3.1]nonan-9-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]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone is Cc1cc(Nc2nc(NC3C[C@H]4CCC[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]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone?
The InChIKey is PZNZINUUQYRGRB-AYHJJNSGSA-N. The full InChI is InChI=1S/C24H32N8O2S/c1-15-11-20(30-29-15)26-22-19-5-10-35-23(19)28-24(27-22)25-16-12-17-3-2-4-18(13-16)32(17)21(33)14-31-6-8-34-9-7-31/h5,10-11,16-18H,2-4,6-9,12-14H2,1H3,(H3,25,26,27,28,29,30)/t16?,17-,18+.
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]-9-azabicyclo[3.3.1]nonan-9-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]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone has a molecular weight of 496.64 g/mol, XLogP of 3.12, 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]-9-azabicyclo[3.3.1]nonan-9-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 146645008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).