1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane

C53H85F2N11O3 — CID 171627720

IUPAC1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane
SMILESC=C1CCCCC1=C.C=CN.CCC.CNC(=O)CCN1CC2CN(CCOCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)CC2C1
InChIInChI=1S/C40H60F2N10O3.C8H12.C3H8.C2H5N/c1-39(2)5-11-48(12-6-39)21-29-18-33(42)34(19-32(29)41)52-26-38(54)47-40(27-52)7-13-51(14-8-40)36-20-35(45-28-46-36)44-9-16-55-17-15-50-24-30-22-49(23-31(30)25-50)10-4-37(53)43-3;1-7-5-3-4-6-8(7)2;1-3-2;1-2-3/h18-20,28,30-31H,4-17,21-27H2,1-3H3,(H,43,53)(H,47,54)(H,44,45,46);1-6H2;3H2,1-2H3;2H,1,3H2
InChIKeyGLPRXFCZJBJZTF-UHFFFAOYSA-N
MW962.33 g/mol
LogP6.96
Rot. Bonds14

About 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane

1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane (PubChem CID 171627720) has the molecular formula C53H85F2N11O3 and a molecular weight of 962.33 g/mol. Its IUPAC name is 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane.

Molecular Properties

Compound Name1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane
PubChem CID171627720
Molecular FormulaC53H85F2N11O3
Molecular Weight962.33 g/mol
Exact Mass961.68
IUPAC Name1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane
SMILESC=C1CCCCC1=C.C=CN.CCC.CNC(=O)CCN1CC2CN(CCOCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)CC2C1
InChIInChI=1S/C40H60F2N10O3.C8H12.C3H8.C2H5N/c1-39(2)5-11-48(12-6-39)21-29-18-33(42)34(19-32(29)41)52-26-38(54)47-40(27-52)7-13-51(14-8-40)36-20-35(45-28-46-36)44-9-16-55-17-15-50-24-30-22-49(23-31(30)25-50)10-4-37(53)43-3;1-7-5-3-4-6-8(7)2;1-3-2;1-2-3/h18-20,28,30-31H,4-17,21-27H2,1-3H3,(H,43,53)(H,47,54)(H,44,45,46);1-6H2;3H2,1-2H3;2H,1,3H2
InChIKeyGLPRXFCZJBJZTF-UHFFFAOYSA-N
XLogP6.96
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.33
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane?
The IUPAC name of 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane (CID 171627720) is 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane.
What is the SMILES notation for 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane?
The canonical SMILES for 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane is C=C1CCCCC1=C.C=CN.CCC.CNC(=O)CCN1CC2CN(CCOCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)CC2C1.
What is the InChIKey of 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane?
The InChIKey is GLPRXFCZJBJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60F2N10O3.C8H12.C3H8.C2H5N/c1-39(2)5-11-48(12-6-39)21-29-18-33(42)34(19-32(29)41)52-26-38(54)47-40(27-52)7-13-51(14-8-40)36-20-35(45-28-46-36)44-9-16-55-17-15-50-24-30-22-49(23-31(30)25-50)10-4-37(53)43-3;1-7-5-3-4-6-8(7)2;1-3-2;1-2-3/h18-20,28,30-31H,4-17,21-27H2,1-3H3,(H,43,53)(H,47,54)(H,44,45,46);1-6H2;3H2,1-2H3;2H,1,3H2.
What are the key properties of 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane?
1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane has a molecular weight of 962.33 g/mol, XLogP of 6.96, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylidenecyclohexane;3-[5-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-methylpropanamide;ethenamine;propane is sourced from PubChem (CID 171627720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).