cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene

C64H106F2N12O6 — CID 171627759

IUPACcyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene
SMILESC1CCCCC1.CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(N6CCCC6)ncn5)CC4)C3)cc2F)CC1.CCC.CNC(=O)CO.CNC(C)C.NC=O.O=CNCC(=O)N1CCCC1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C30H41F2N7O.C10H12.C7H12N2O2.C6H12.C4H11N.C3H7NO2.C3H8.CH3NO/c1-29(2)5-11-36(12-6-29)18-22-15-24(32)25(16-23(22)31)39-19-28(40)35-30(20-39)7-13-38(14-8-30)27-17-26(33-21-34-27)37-9-3-4-10-37;1-2-6-10-8-4-3-7-9(10)5-1;10-6-8-5-7(11)9-3-1-2-4-9;1-2-4-6-5-3-1;1-4(2)5-3;1-4-3(6)2-5;1-3-2;2-1-3/h15-17,21H,3-14,18-20H2,1-2H3,(H,35,40);1-2,5-6H,3-4,7-8H2;6H,1-5H2,(H,8,10);1-6H2;4-5H,1-3H3;5H,2H2,1H3,(H,4,6);3H2,1-2H3;1H,(H2,2,3)
InChIKeyZMZBFAKECKAENE-UHFFFAOYSA-N
MW1177.63 g/mol
LogP8.07
Rot. Bonds10

About cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene

cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene (PubChem CID 171627759) has the molecular formula C64H106F2N12O6 and a molecular weight of 1177.63 g/mol. Its IUPAC name is cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Namecyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene
PubChem CID171627759
Molecular FormulaC64H106F2N12O6
Molecular Weight1177.63 g/mol
Exact Mass1176.83
IUPAC Namecyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene
SMILESC1CCCCC1.CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(N6CCCC6)ncn5)CC4)C3)cc2F)CC1.CCC.CNC(=O)CO.CNC(C)C.NC=O.O=CNCC(=O)N1CCCC1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C30H41F2N7O.C10H12.C7H12N2O2.C6H12.C4H11N.C3H7NO2.C3H8.CH3NO/c1-29(2)5-11-36(12-6-29)18-22-15-24(32)25(16-23(22)31)39-19-28(40)35-30(20-39)7-13-38(14-8-30)27-17-26(33-21-34-27)37-9-3-4-10-37;1-2-6-10-8-4-3-7-9(10)5-1;10-6-8-5-7(11)9-3-1-2-4-9;1-2-4-6-5-3-1;1-4(2)5-3;1-4-3(6)2-5;1-3-2;2-1-3/h15-17,21H,3-14,18-20H2,1-2H3,(H,35,40);1-2,5-6H,3-4,7-8H2;6H,1-5H2,(H,8,10);1-6H2;4-5H,1-3H3;5H,2H2,1H3,(H,4,6);3H2,1-2H3;1H,(H2,2,3)
InChIKeyZMZBFAKECKAENE-UHFFFAOYSA-N
XLogP8.07
TPSA221.70 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.63
LogP ≤ 58.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

cyclohexane;2-[[2-[3-[[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]propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-N-methylacetamide;formamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;1,2,3,4-tetrahydronaphthalene
CID 171627651
9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 171627790
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
2-[2-[3-[[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]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylacetamide
CID 171627675
tert-butyl 4-[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]ethyl]piperazine-1-carboxylate
CID 171627616
(2S)-4-[3-[(5S)-2-[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]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 174278643
1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide
CID 177194610
(2S)-N-[2-[(3aR,6aS)-5-[2-[3-[[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]propylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
CID 174282224
(2S)-N-[2-[(3aR,6aS)-5-[2-[[3-[[[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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
CID 174284381
3-[6-[4-[[1-[4-[[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177194784
2-[[5-[4-[10-[[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]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane
CID 177194819
5-[4-[5-[[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]pentanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177194692

Frequently Asked Questions

What is the IUPAC name of cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene (CID 171627759) is cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene is C1CCCCC1.CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(N6CCCC6)ncn5)CC4)C3)cc2F)CC1.CCC.CNC(=O)CO.CNC(C)C.NC=O.O=CNCC(=O)N1CCCC1.c1ccc2c(c1)CCCC2.
What is the InChIKey of cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZMZBFAKECKAENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N7O.C10H12.C7H12N2O2.C6H12.C4H11N.C3H7NO2.C3H8.CH3NO/c1-29(2)5-11-36(12-6-29)18-22-15-24(32)25(16-23(22)31)39-19-28(40)35-30(20-39)7-13-38(14-8-30)27-17-26(33-21-34-27)37-9-3-4-10-37;1-2-6-10-8-4-3-7-9(10)5-1;10-6-8-5-7(11)9-3-1-2-4-9;1-2-4-6-5-3-1;1-4(2)5-3;1-4-3(6)2-5;1-3-2;2-1-3/h15-17,21H,3-14,18-20H2,1-2H3,(H,35,40);1-2,5-6H,3-4,7-8H2;6H,1-5H2,(H,8,10);1-6H2;4-5H,1-3H3;5H,2H2,1H3,(H,4,6);3H2,1-2H3;1H,(H2,2,3).
What are the key properties of cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene?
cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1177.63 g/mol, XLogP of 8.07, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;formamide;2-hydroxy-N-methylacetamide;N-methylpropan-2-amine;N-(2-oxo-2-pyrrolidin-1-ylethyl)formamide;propane;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 171627759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).