2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine

C25H43N9O — CID 135231840

IUPAC2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCNCC2)nc(NCc2nnc(CCCNCCCNC3CCCCC3)o2)n1
InChIInChI=1S/C25H43N9O/c1-19-17-22(31-21-10-15-27-16-11-21)32-25(30-19)29-18-24-34-33-23(35-24)9-5-12-26-13-6-14-28-20-7-3-2-4-8-20/h17,20-21,26-28H,2-16,18H2,1H3,(H2,29,30,31,32)
InChIKeyVQQZWTXUSSWPBJ-UHFFFAOYSA-N
MW485.68 g/mol
LogP2.78
Rot. Bonds14

About 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine

2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 135231840) has the molecular formula C25H43N9O and a molecular weight of 485.68 g/mol. Its IUPAC name is 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
PubChem CID135231840
Molecular FormulaC25H43N9O
Molecular Weight485.68 g/mol
Exact Mass485.36
IUPAC Name2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCNCC2)nc(NCc2nnc(CCCNCCCNC3CCCCC3)o2)n1
InChIInChI=1S/C25H43N9O/c1-19-17-22(31-21-10-15-27-16-11-21)32-25(30-19)29-18-24-34-33-23(35-24)9-5-12-26-13-6-14-28-20-7-3-2-4-8-20/h17,20-21,26-28H,2-16,18H2,1H3,(H2,29,30,31,32)
InChIKeyVQQZWTXUSSWPBJ-UHFFFAOYSA-N
XLogP2.78
TPSA124.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 135231840) is 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is Cc1cc(NC2CCNCC2)nc(NCc2nnc(CCCNCCCNC3CCCCC3)o2)n1.
What is the InChIKey of 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The InChIKey is VQQZWTXUSSWPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N9O/c1-19-17-22(31-21-10-15-27-16-11-21)32-25(30-19)29-18-24-34-33-23(35-24)9-5-12-26-13-6-14-28-20-7-3-2-4-8-20/h17,20-21,26-28H,2-16,18H2,1H3,(H2,29,30,31,32).
What are the key properties of 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 485.68 g/mol, XLogP of 2.78, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 135231840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).