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

C23H29N9O3S2 — CID 146644929

IUPAC1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
SMILESCN(c1nc(Nc2cc(CO)[nH]n2)c2ccsc2n1)C1C[C@H]2CCC[C@@H](C1)N2S(=O)(=O)N1CC(C#N)C1
InChIInChI=1S/C23H29N9O3S2/c1-30(23-26-21(19-5-6-36-22(19)27-23)25-20-7-15(13-33)28-29-20)18-8-16-3-2-4-17(9-18)32(16)37(34,35)31-11-14(10-24)12-31/h5-7,14,16-18,33H,2-4,8-9,11-13H2,1H3,(H2,25,26,27,28,29)/t16-,17+,18?
InChIKeyPVZRTNPFKHJLDK-JWTNVVGKSA-N
MW543.68 g/mol
LogP2.17
Rot. Bonds7

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

1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 146644929) has the molecular formula C23H29N9O3S2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
PubChem CID146644929
Molecular FormulaC23H29N9O3S2
Molecular Weight543.68 g/mol
Exact Mass543.18
IUPAC Name1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
SMILESCN(c1nc(Nc2cc(CO)[nH]n2)c2ccsc2n1)C1C[C@H]2CCC[C@@H](C1)N2S(=O)(=O)N1CC(C#N)C1
InChIInChI=1S/C23H29N9O3S2/c1-30(23-26-21(19-5-6-36-22(19)27-23)25-20-7-15(13-33)28-29-20)18-8-16-3-2-4-17(9-18)32(16)37(34,35)31-11-14(10-24)12-31/h5-7,14,16-18,33H,2-4,8-9,11-13H2,1H3,(H2,25,26,27,28,29)/t16-,17+,18?
InChIKeyPVZRTNPFKHJLDK-JWTNVVGKSA-N
XLogP2.17
TPSA154.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-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-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (CID 146644929) is 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is CN(c1nc(Nc2cc(CO)[nH]n2)c2ccsc2n1)C1C[C@H]2CCC[C@@H](C1)N2S(=O)(=O)N1CC(C#N)C1.
What is the InChIKey of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
The InChIKey is PVZRTNPFKHJLDK-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H29N9O3S2/c1-30(23-26-21(19-5-6-36-22(19)27-23)25-20-7-15(13-33)28-29-20)18-8-16-3-2-4-17(9-18)32(16)37(34,35)31-11-14(10-24)12-31/h5-7,14,16-18,33H,2-4,8-9,11-13H2,1H3,(H2,25,26,27,28,29)/t16-,17+,18?.
What are the key properties of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?
1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 543.68 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 146644929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).