(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide

C23H37N7O3S — CID 155244979

IUPAC(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(/N=C(N)/C=C(/C)N)cc(C3CCCO3)n1)C2
InChIInChI=1S/C23H37N7O3S/c1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-26-19(20-9-6-10-33-20)14-22(28-23)27-21(25)11-15(2)24/h11,14,16-18,20H,4-10,12-13,24H2,1-3H3,(H2,25,26,27,28)/b15-11-/t16-,17+,18?,20?
InChIKeyAKQUYDRCHHHQJB-FPCVGPSLSA-N
MW491.66 g/mol
LogP2.35
Rot. Bonds7

About (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide

(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide (PubChem CID 155244979) has the molecular formula C23H37N7O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide
PubChem CID155244979
Molecular FormulaC23H37N7O3S
Molecular Weight491.66 g/mol
Exact Mass491.27
IUPAC Name(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(/N=C(N)/C=C(/C)N)cc(C3CCCO3)n1)C2
InChIInChI=1S/C23H37N7O3S/c1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-26-19(20-9-6-10-33-20)14-22(28-23)27-21(25)11-15(2)24/h11,14,16-18,20H,4-10,12-13,24H2,1-3H3,(H2,25,26,27,28)/b15-11-/t16-,17+,18?,20?
InChIKeyAKQUYDRCHHHQJB-FPCVGPSLSA-N
XLogP2.35
TPSA140.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide (CID 155244979) is (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide is CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(/N=C(N)/C=C(/C)N)cc(C3CCCO3)n1)C2.
What is the InChIKey of (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide?
The InChIKey is AKQUYDRCHHHQJB-FPCVGPSLSA-N. The full InChI is InChI=1S/C23H37N7O3S/c1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-26-19(20-9-6-10-33-20)14-22(28-23)27-21(25)11-15(2)24/h11,14,16-18,20H,4-10,12-13,24H2,1-3H3,(H2,25,26,27,28)/b15-11-/t16-,17+,18?,20?.
What are the key properties of (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide?
(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide has a molecular weight of 491.66 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 155244979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).