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

C23H29N9O2S2 — CID 146644991

IUPAC1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
SMILESCc1cc(Nc2nc(N(C)C3C[C@H]4CCC[C@@H](C3)N4S(=O)(=O)N3CC(C#N)C3)nc3sccc23)n[nH]1
InChIInChI=1S/C23H29N9O2S2/c1-14-8-20(29-28-14)25-21-19-6-7-35-22(19)27-23(26-21)30(2)18-9-16-4-3-5-17(10-18)32(16)36(33,34)31-12-15(11-24)13-31/h6-8,15-18H,3-5,9-10,12-13H2,1-2H3,(H2,25,26,27,28,29)/t16-,17+,18?
InChIKeyXNQQDLWADPBGPR-JWTNVVGKSA-N
MW527.68 g/mol
LogP2.99
Rot. Bonds6

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

1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 146644991) has the molecular formula C23H29N9O2S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
PubChem CID146644991
Molecular FormulaC23H29N9O2S2
Molecular Weight527.68 g/mol
Exact Mass527.19
IUPAC Name1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
SMILESCc1cc(Nc2nc(N(C)C3C[C@H]4CCC[C@@H](C3)N4S(=O)(=O)N3CC(C#N)C3)nc3sccc23)n[nH]1
InChIInChI=1S/C23H29N9O2S2/c1-14-8-20(29-28-14)25-21-19-6-7-35-22(19)27-23(26-21)30(2)18-9-16-4-3-5-17(10-18)32(16)36(33,34)31-12-15(11-24)13-31/h6-8,15-18H,3-5,9-10,12-13H2,1-2H3,(H2,25,26,27,28,29)/t16-,17+,18?
InChIKeyXNQQDLWADPBGPR-JWTNVVGKSA-N
XLogP2.99
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (CID 146644991) is 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is Cc1cc(Nc2nc(N(C)C3C[C@H]4CCC[C@@H](C3)N4S(=O)(=O)N3CC(C#N)C3)nc3sccc23)n[nH]1.
What is the InChIKey of 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
The InChIKey is XNQQDLWADPBGPR-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H29N9O2S2/c1-14-8-20(29-28-14)25-21-19-6-7-35-22(19)27-23(26-21)30(2)18-9-16-4-3-5-17(10-18)32(16)36(33,34)31-12-15(11-24)13-31/h6-8,15-18H,3-5,9-10,12-13H2,1-2H3,(H2,25,26,27,28,29)/t16-,17+,18?.
What are the key properties of 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 527.68 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 146644991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).