acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol

C24H37FN6O — CID 143262358

IUPACacetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol
SMILESC#C.C/C(F)=C/Nc1nc2cnc(NC3CCC(O)CC3)nc2n1CC(C)C.C/C=C\C
InChIInChI=1S/C18H27FN6O.C4H8.C2H2/c1-11(2)10-25-16-15(23-18(25)21-8-12(3)19)9-20-17(24-16)22-13-4-6-14(26)7-5-13;1-3-4-2;1-2/h8-9,11,13-14,26H,4-7,10H2,1-3H3,(H,21,23)(H,20,22,24);3-4H,1-2H3;1-2H/b12-8-;4-3-;
InChIKeyKMMAZQNEABFDJB-OUMSJRQTSA-N
MW444.60 g/mol
LogP5.27
Rot. Bonds6

About acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol

acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 143262358) has the molecular formula C24H37FN6O and a molecular weight of 444.60 g/mol. Its IUPAC name is acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nameacetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID143262358
Molecular FormulaC24H37FN6O
Molecular Weight444.60 g/mol
Exact Mass444.30
IUPAC Nameacetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol
SMILESC#C.C/C(F)=C/Nc1nc2cnc(NC3CCC(O)CC3)nc2n1CC(C)C.C/C=C\C
InChIInChI=1S/C18H27FN6O.C4H8.C2H2/c1-11(2)10-25-16-15(23-18(25)21-8-12(3)19)9-20-17(24-16)22-13-4-6-14(26)7-5-13;1-3-4-2;1-2/h8-9,11,13-14,26H,4-7,10H2,1-3H3,(H,21,23)(H,20,22,24);3-4H,1-2H3;1-2H/b12-8-;4-3-;
InChIKeyKMMAZQNEABFDJB-OUMSJRQTSA-N
XLogP5.27
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine
CID 70991955
4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol
CID 130311368
2-[(4-hydroxycyclohexyl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 118146892
methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 157432204
4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 76572959
4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
CID 160960885
4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)cyclohexan-1-ol
CID 170573052
4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244735
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 158916337
4-[[9-(2,4,4,5-tetradeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403729
4-[[9-(3,4,4,5-tetradeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403734

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol (CID 143262358) is acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol is C#C.C/C(F)=C/Nc1nc2cnc(NC3CCC(O)CC3)nc2n1CC(C)C.C/C=C\C.
What is the InChIKey of acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KMMAZQNEABFDJB-OUMSJRQTSA-N. The full InChI is InChI=1S/C18H27FN6O.C4H8.C2H2/c1-11(2)10-25-16-15(23-18(25)21-8-12(3)19)9-20-17(24-16)22-13-4-6-14(26)7-5-13;1-3-4-2;1-2/h8-9,11,13-14,26H,4-7,10H2,1-3H3,(H,21,23)(H,20,22,24);3-4H,1-2H3;1-2H/b12-8-;4-3-;.
What are the key properties of acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol?
acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 444.60 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-but-2-ene;4-[[8-[[(Z)-2-fluoroprop-1-enyl]amino]-9-(2-methylpropyl)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 143262358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).