3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C23H35N4O4P — CID 44556140

IUPAC3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCOP(=O)(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NC1CCCCC1
InChIInChI=1S/C23H35N4O4P/c1-2-31-32(30,27-19-10-6-5-7-11-19)17-9-4-3-8-14-25-20-21(23(29)22(20)28)26-18-12-15-24-16-13-18/h12-13,15-16,19,25H,2-11,14,17H2,1H3,(H,24,26)(H,27,30)
InChIKeyBUPDVEJLUIHHPK-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.55
Rot. Bonds14

About 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 44556140) has the molecular formula C23H35N4O4P and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID44556140
Molecular FormulaC23H35N4O4P
Molecular Weight462.53 g/mol
Exact Mass462.24
IUPAC Name3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCOP(=O)(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NC1CCCCC1
InChIInChI=1S/C23H35N4O4P/c1-2-31-32(30,27-19-10-6-5-7-11-19)17-9-4-3-8-14-25-20-21(23(29)22(20)28)26-18-12-15-24-16-13-18/h12-13,15-16,19,25H,2-11,14,17H2,1H3,(H,24,26)(H,27,30)
InChIKeyBUPDVEJLUIHHPK-UHFFFAOYSA-N
XLogP4.55
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 149164260
3-[5-(cyclohexylmethoxymethylsulfonyl)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 159790418
N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555937
8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
CID 134458970
3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
CID 44555596
N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555889
3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 70971765
3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87660164
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 88876300
3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87691080

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 44556140) is 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CCOP(=O)(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NC1CCCCC1.
What is the InChIKey of 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BUPDVEJLUIHHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N4O4P/c1-2-31-32(30,27-19-10-6-5-7-11-19)17-9-4-3-8-14-25-20-21(23(29)22(20)28)26-18-12-15-24-16-13-18/h12-13,15-16,19,25H,2-11,14,17H2,1H3,(H,24,26)(H,27,30).
What are the key properties of 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 462.53 g/mol, XLogP of 4.55, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44556140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).