deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane

C47H62N9O5PS — CID 158782601

IUPACdeuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane
SMILESC.CP=S.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)Nc2ccccc2)c1C.[2H]CC
InChIInChI=1S/C25H27N5O3.C18H22N4O2.C2H6.CH3PS.CH4/c1-16-23(27-15-28-24(16)33-22-9-6-12-26-17(22)2)32-21-13-19-10-11-20(14-21)30(19)25(31)29-18-7-4-3-5-8-18;1-11-17(23-15-8-13-5-6-14(9-15)22-13)20-10-21-18(11)24-16-4-3-7-19-12(16)2;1-2;1-2-3;/h3-9,12,15,19-21H,10-11,13-14H2,1-2H3,(H,29,31);3-4,7,10,13-15,22H,5-6,8-9H2,1-2H3;1-2H3;1H3;1H4/i;;1D;;
InChIKeyIRGQJGDMMLPAQN-JCJDDGPNSA-N
MW897.12 g/mol
LogP10.52
Rot. Bonds9

About deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane

deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane (PubChem CID 158782601) has the molecular formula C47H62N9O5PS and a molecular weight of 897.12 g/mol. Its IUPAC name is deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane.

Molecular Properties

Compound Namedeuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane
PubChem CID158782601
Molecular FormulaC47H62N9O5PS
Molecular Weight897.12 g/mol
Exact Mass896.44
IUPAC Namedeuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane
SMILESC.CP=S.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)Nc2ccccc2)c1C.[2H]CC
InChIInChI=1S/C25H27N5O3.C18H22N4O2.C2H6.CH3PS.CH4/c1-16-23(27-15-28-24(16)33-22-9-6-12-26-17(22)2)32-21-13-19-10-11-20(14-21)30(19)25(31)29-18-7-4-3-5-8-18;1-11-17(23-15-8-13-5-6-14(9-15)22-13)20-10-21-18(11)24-16-4-3-7-19-12(16)2;1-2;1-2-3;/h3-9,12,15,19-21H,10-11,13-14H2,1-2H3,(H,29,31);3-4,7,10,13-15,22H,5-6,8-9H2,1-2H3;1-2H3;1H3;1H4/i;;1D;;
InChIKeyIRGQJGDMMLPAQN-JCJDDGPNSA-N
XLogP10.52
TPSA158.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane?
The IUPAC name of deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane (CID 158782601) is deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane.
What is the SMILES notation for deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane?
The canonical SMILES for deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane is C.CP=S.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)Nc2ccccc2)c1C.[2H]CC.
What is the InChIKey of deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane?
The InChIKey is IRGQJGDMMLPAQN-JCJDDGPNSA-N. The full InChI is InChI=1S/C25H27N5O3.C18H22N4O2.C2H6.CH3PS.CH4/c1-16-23(27-15-28-24(16)33-22-9-6-12-26-17(22)2)32-21-13-19-10-11-20(14-21)30(19)25(31)29-18-7-4-3-5-8-18;1-11-17(23-15-8-13-5-6-14(9-15)22-13)20-10-21-18(11)24-16-4-3-7-19-12(16)2;1-2;1-2-3;/h3-9,12,15,19-21H,10-11,13-14H2,1-2H3,(H,29,31);3-4,7,10,13-15,22H,5-6,8-9H2,1-2H3;1-2H3;1H3;1H4/i;;1D;;.
What are the key properties of deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane?
deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane has a molecular weight of 897.12 g/mol, XLogP of 10.52, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;methane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-N-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide;thiophosphorosomethane is sourced from PubChem (CID 158782601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).