2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine

C31H51N11 — CID 155298152

IUPAC2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine
SMILESCNCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C31H51N11/c1-32-18-22-41-20-13-26(14-21-41)36-30-28-11-5-6-12-29(28)37-31(38-30)35-23-27-24-42(40-39-27)19-8-16-33-15-7-17-34-25-9-3-2-4-10-25/h5-6,11-12,24-26,32-34H,2-4,7-10,13-23H2,1H3,(H2,35,36,37,38)
InChIKeyXPGKVSYXVRLCIU-UHFFFAOYSA-N
MW577.83 g/mol
LogP3.22
Rot. Bonds17

About 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine

2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine (PubChem CID 155298152) has the molecular formula C31H51N11 and a molecular weight of 577.83 g/mol. Its IUPAC name is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine
PubChem CID155298152
Molecular FormulaC31H51N11
Molecular Weight577.83 g/mol
Exact Mass577.43
IUPAC Name2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine
SMILESCNCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C31H51N11/c1-32-18-22-41-20-13-26(14-21-41)36-30-28-11-5-6-12-29(28)37-31(38-30)35-23-27-24-42(40-39-27)19-8-16-33-15-7-17-34-25-9-3-2-4-10-25/h5-6,11-12,24-26,32-34H,2-4,7-10,13-23H2,1H3,(H2,35,36,37,38)
InChIKeyXPGKVSYXVRLCIU-UHFFFAOYSA-N
XLogP3.22
TPSA119.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.83
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine (CID 155298152) is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine is CNCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.
What is the InChIKey of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
The InChIKey is XPGKVSYXVRLCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N11/c1-32-18-22-41-20-13-26(14-21-41)36-30-28-11-5-6-12-29(28)37-31(38-30)35-23-27-24-42(40-39-27)19-8-16-33-15-7-17-34-25-9-3-2-4-10-25/h5-6,11-12,24-26,32-34H,2-4,7-10,13-23H2,1H3,(H2,35,36,37,38).
What are the key properties of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine has a molecular weight of 577.83 g/mol, XLogP of 3.22, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-[2-(methylamino)ethyl]piperidin-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 155298152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).