1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol

C29H49N5O — CID 54532255

IUPAC1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol
SMILESCCCCC(O)C1CCC(CNc2nc(NCCCN(CC)CC)c3cc(C)cc(C)c3n2)CC1
InChIInChI=1S/C29H49N5O/c1-6-9-11-26(35)24-14-12-23(13-15-24)20-31-29-32-27-22(5)18-21(4)19-25(27)28(33-29)30-16-10-17-34(7-2)8-3/h18-19,23-24,26,35H,6-17,20H2,1-5H3,(H2,30,31,32,33)
InChIKeyYXIPHBXJMZFOEN-UHFFFAOYSA-N
MW483.75 g/mol
LogP6.16
Rot. Bonds14

About 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol

1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol (PubChem CID 54532255) has the molecular formula C29H49N5O and a molecular weight of 483.75 g/mol. Its IUPAC name is 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol.

Molecular Properties

Compound Name1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol
PubChem CID54532255
Molecular FormulaC29H49N5O
Molecular Weight483.75 g/mol
Exact Mass483.39
IUPAC Name1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol
SMILESCCCCC(O)C1CCC(CNc2nc(NCCCN(CC)CC)c3cc(C)cc(C)c3n2)CC1
InChIInChI=1S/C29H49N5O/c1-6-9-11-26(35)24-14-12-23(13-15-24)20-31-29-32-27-22(5)18-21(4)19-25(27)28(33-29)30-16-10-17-34(7-2)8-3/h18-19,23-24,26,35H,6-17,20H2,1-5H3,(H2,30,31,32,33)
InChIKeyYXIPHBXJMZFOEN-UHFFFAOYSA-N
XLogP6.16
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol?
The IUPAC name of 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol (CID 54532255) is 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol.
What is the SMILES notation for 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol?
The canonical SMILES for 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol is CCCCC(O)C1CCC(CNc2nc(NCCCN(CC)CC)c3cc(C)cc(C)c3n2)CC1.
What is the InChIKey of 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol?
The InChIKey is YXIPHBXJMZFOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O/c1-6-9-11-26(35)24-14-12-23(13-15-24)20-31-29-32-27-22(5)18-21(4)19-25(27)28(33-29)30-16-10-17-34(7-2)8-3/h18-19,23-24,26,35H,6-17,20H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol?
1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol has a molecular weight of 483.75 g/mol, XLogP of 6.16, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-[3-(diethylamino)propylamino]-6,8-dimethylquinazolin-2-yl]amino]methyl]cyclohexyl]pentan-1-ol is sourced from PubChem (CID 54532255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).