(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium

C40H45N8O3+ — CID 175621801

IUPAC(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium
SMILESCCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3ccn(C)c(=O)c3)cc2)C1CCCNc1ncc(C#N)c(N2CCC3(COC3)C2)n1
InChIInChI=1S/C40H44N8O3/c1-3-8-33-34(11-7-18-42-38-43-24-31(22-41)37(45-38)47-20-17-40(25-47)26-51-27-40)36(33)48(39(50)44-23-28-9-5-4-6-10-28)32-14-12-29(13-15-32)30-16-19-46(2)35(49)21-30/h4-6,9-10,12-16,19,21,24,33-34H,3,7-8,11,17-18,20,23,25-27H2,1-2H3,(H-,42,43,44,45,50)/p+1/b48-36-
InChIKeyDFDKYTMDCOGQJW-YNRNOMGSSA-O
MW685.85 g/mol
LogP5.87
Rot. Bonds12

About (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium (PubChem CID 175621801) has the molecular formula C40H45N8O3+ and a molecular weight of 685.85 g/mol. Its IUPAC name is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium.

Molecular Properties

Compound Name(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium
PubChem CID175621801
Molecular FormulaC40H45N8O3+
Molecular Weight685.85 g/mol
Exact Mass685.36
IUPAC Name(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium
SMILESCCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3ccn(C)c(=O)c3)cc2)C1CCCNc1ncc(C#N)c(N2CCC3(COC3)C2)n1
InChIInChI=1S/C40H44N8O3/c1-3-8-33-34(11-7-18-42-38-43-24-31(22-41)37(45-38)47-20-17-40(25-47)26-51-27-40)36(33)48(39(50)44-23-28-9-5-4-6-10-28)32-14-12-29(13-15-32)30-16-19-46(2)35(49)21-30/h4-6,9-10,12-16,19,21,24,33-34H,3,7-8,11,17-18,20,23,25-27H2,1-2H3,(H-,42,43,44,45,50)/p+1/b48-36-
InChIKeyDFDKYTMDCOGQJW-YNRNOMGSSA-O
XLogP5.87
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium with MolForge

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Related Compounds

benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
CID 175621087
(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
CID 175621228
(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
CID 175621695
(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
CID 175621891
(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
CID 175620984
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
N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide
CID 162484937
3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 166857158
3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 175621182
3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 166857125
N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide
CID 166857171
1-benzyl-3-[(4S)-1-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]heptan-4-yl]-1-ethyl-3-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
CID 175622113

Frequently Asked Questions

What is the IUPAC name of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium?
The IUPAC name of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium (CID 175621801) is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium.
What is the SMILES notation for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium?
The canonical SMILES for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium is CCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3ccn(C)c(=O)c3)cc2)C1CCCNc1ncc(C#N)c(N2CCC3(COC3)C2)n1.
What is the InChIKey of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium?
The InChIKey is DFDKYTMDCOGQJW-YNRNOMGSSA-O. The full InChI is InChI=1S/C40H44N8O3/c1-3-8-33-34(11-7-18-42-38-43-24-31(22-41)37(45-38)47-20-17-40(25-47)26-51-27-40)36(33)48(39(50)44-23-28-9-5-4-6-10-28)32-14-12-29(13-15-32)30-16-19-46(2)35(49)21-30/h4-6,9-10,12-16,19,21,24,33-34H,3,7-8,11,17-18,20,23,25-27H2,1-2H3,(H-,42,43,44,45,50)/p+1/b48-36-.
What are the key properties of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium?
(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium has a molecular weight of 685.85 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]azanium is sourced from PubChem (CID 175621801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).