ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate

C30H52N12O3 — CID 118965377

IUPACethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CNCCC(=O)N1CCN(c2cc(N)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C30H52N12O3/c1-2-45-29(44)22-33-14-10-28(43)41-18-16-40(17-19-41)27-20-26(31)36-30(37-27)35-21-25-23-42(39-38-25)15-7-12-32-11-6-13-34-24-8-4-3-5-9-24/h20,23-24,32-34H,2-19,21-22H2,1H3,(H3,31,35,36,37)
InChIKeyMEOYWMXOHMIWAR-UHFFFAOYSA-N
MW628.83 g/mol
LogP0.75
Rot. Bonds19

About ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate

ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate (PubChem CID 118965377) has the molecular formula C30H52N12O3 and a molecular weight of 628.83 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate
PubChem CID118965377
Molecular FormulaC30H52N12O3
Molecular Weight628.83 g/mol
Exact Mass628.43
IUPAC Nameethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CNCCC(=O)N1CCN(c2cc(N)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C30H52N12O3/c1-2-45-29(44)22-33-14-10-28(43)41-18-16-40(17-19-41)27-20-26(31)36-30(37-27)35-21-25-23-42(39-38-25)15-7-12-32-11-6-13-34-24-8-4-3-5-9-24/h20,23-24,32-34H,2-19,21-22H2,1H3,(H3,31,35,36,37)
InChIKeyMEOYWMXOHMIWAR-UHFFFAOYSA-N
XLogP0.75
TPSA180.48 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate (CID 118965377) is ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate is CCOC(=O)CNCCC(=O)N1CCN(c2cc(N)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.
What is the InChIKey of ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate?
The InChIKey is MEOYWMXOHMIWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N12O3/c1-2-45-29(44)22-33-14-10-28(43)41-18-16-40(17-19-41)27-20-26(31)36-30(37-27)35-21-25-23-42(39-38-25)15-7-12-32-11-6-13-34-24-8-4-3-5-9-24/h20,23-24,32-34H,2-19,21-22H2,1H3,(H3,31,35,36,37).
What are the key properties of ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate?
ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate has a molecular weight of 628.83 g/mol, XLogP of 0.75, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetate is sourced from PubChem (CID 118965377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).