benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

C36H41N10O3S+ — CID 175621528

IUPACbenzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
SMILESCn1cc(-c2ccc([N+](C(=O)NCc3ccccc3)=C3CCC(Nc4ncc(C#N)c(N5CCCC6(CCS(=O)(=O)C6)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C36H40N10O3S/c1-44-23-29(22-41-44)27-8-13-32(38-20-27)46(35(47)40-19-26-6-3-2-4-7-26)31-11-9-30(10-12-31)42-34-39-21-28(18-37)33(43-34)45-16-5-14-36(24-45)15-17-50(48,49)25-36/h2-4,6-8,13,20-23,30H,5,9-12,14-17,19,24-25H2,1H3,(H-,39,40,42,43,47)/p+1/b46-31-
InChIKeyKWLWFBREHIAEKM-XPQPVCNWSA-O
MW693.86 g/mol
LogP4.60
Rot. Bonds7

About benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (PubChem CID 175621528) has the molecular formula C36H41N10O3S+ and a molecular weight of 693.86 g/mol. Its IUPAC name is benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.

Molecular Properties

Compound Namebenzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
PubChem CID175621528
Molecular FormulaC36H41N10O3S+
Molecular Weight693.86 g/mol
Exact Mass693.31
IUPAC Namebenzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
SMILESCn1cc(-c2ccc([N+](C(=O)NCc3ccccc3)=C3CCC(Nc4ncc(C#N)c(N5CCCC6(CCS(=O)(=O)C6)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C36H40N10O3S/c1-44-23-29(22-41-44)27-8-13-32(38-20-27)46(35(47)40-19-26-6-3-2-4-7-26)31-11-9-30(10-12-31)42-34-39-21-28(18-37)33(43-34)45-16-5-14-36(24-45)15-17-50(48,49)25-36/h2-4,6-8,13,20-23,30H,5,9-12,14-17,19,24-25H2,1H3,(H-,39,40,42,43,47)/p+1/b46-31-
InChIKeyKWLWFBREHIAEKM-XPQPVCNWSA-O
XLogP4.60
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.86
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
The IUPAC name of benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (CID 175621528) is benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.
What is the SMILES notation for benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
The canonical SMILES for benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is Cn1cc(-c2ccc([N+](C(=O)NCc3ccccc3)=C3CCC(Nc4ncc(C#N)c(N5CCCC6(CCS(=O)(=O)C6)C5)n4)CC3)nc2)cn1.
What is the InChIKey of benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
The InChIKey is KWLWFBREHIAEKM-XPQPVCNWSA-O. The full InChI is InChI=1S/C36H40N10O3S/c1-44-23-29(22-41-44)27-8-13-32(38-20-27)46(35(47)40-19-26-6-3-2-4-7-26)31-11-9-30(10-12-31)42-34-39-21-28(18-37)33(43-34)45-16-5-14-36(24-45)15-17-50(48,49)25-36/h2-4,6-8,13,20-23,30H,5,9-12,14-17,19,24-25H2,1H3,(H-,39,40,42,43,47)/p+1/b46-31-.
What are the key properties of benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium has a molecular weight of 693.86 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzylcarbamoyl-[4-[[5-cyano-4-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]cyclohexylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 175621528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).