2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

C31H49N9 — CID 135231807

IUPAC2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
SMILESc1ccc2c(NC3CCNCC3)nc(NCCc3cn(CCCCNCCCNC4CCCCC4)cn3)nc2c1
InChIInChI=1S/C31H49N9/c1-2-9-25(10-3-1)34-18-8-17-32-16-6-7-22-40-23-27(36-24-40)15-21-35-31-38-29-12-5-4-11-28(29)30(39-31)37-26-13-19-33-20-14-26/h4-5,11-12,23-26,32-34H,1-3,6-10,13-22H2,(H2,35,37,38,39)
InChIKeyGZOPBOGPKPFXQG-UHFFFAOYSA-N
MW547.80 g/mol
LogP4.33
Rot. Bonds16

About 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (PubChem CID 135231807) has the molecular formula C31H49N9 and a molecular weight of 547.80 g/mol. Its IUPAC name is 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
PubChem CID135231807
Molecular FormulaC31H49N9
Molecular Weight547.80 g/mol
Exact Mass547.41
IUPAC Name2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
SMILESc1ccc2c(NC3CCNCC3)nc(NCCc3cn(CCCCNCCCNC4CCCCC4)cn3)nc2c1
InChIInChI=1S/C31H49N9/c1-2-9-25(10-3-1)34-18-8-17-32-16-6-7-22-40-23-27(36-24-40)15-21-35-31-38-29-12-5-4-11-28(29)30(39-31)37-26-13-19-33-20-14-26/h4-5,11-12,23-26,32-34H,1-3,6-10,13-22H2,(H2,35,37,38,39)
InChIKeyGZOPBOGPKPFXQG-UHFFFAOYSA-N
XLogP4.33
TPSA103.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.80
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (CID 135231807) is 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is c1ccc2c(NC3CCNCC3)nc(NCCc3cn(CCCCNCCCNC4CCCCC4)cn3)nc2c1.
What is the InChIKey of 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
The InChIKey is GZOPBOGPKPFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N9/c1-2-9-25(10-3-1)34-18-8-17-32-16-6-7-22-40-23-27(36-24-40)15-21-35-31-38-29-12-5-4-11-28(29)30(39-31)37-26-13-19-33-20-14-26/h4-5,11-12,23-26,32-34H,1-3,6-10,13-22H2,(H2,35,37,38,39).
What are the key properties of 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine has a molecular weight of 547.80 g/mol, XLogP of 4.33, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[1-[4-[3-(cyclohexylamino)propylamino]butyl]imidazol-4-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 135231807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).