N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine

C31H38N4O2 — CID 101397887

IUPACN-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(C#CCN(C4CCCCC4)C4CCCCC4)c3)c2cc1OC
InChIInChI=1S/C31H38N4O2/c1-36-29-20-27-28(21-30(29)37-2)32-22-33-31(27)34-24-13-9-11-23(19-24)12-10-18-35(25-14-5-3-6-15-25)26-16-7-4-8-17-26/h9,11,13,19-22,25-26H,3-8,14-18H2,1-2H3,(H,32,33,34)
InChIKeyVKWPPWPDTJKQDH-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.71
Rot. Bonds7

About N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine

N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 101397887) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID101397887
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC NameN-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(C#CCN(C4CCCCC4)C4CCCCC4)c3)c2cc1OC
InChIInChI=1S/C31H38N4O2/c1-36-29-20-27-28(21-30(29)37-2)32-22-33-31(27)34-24-13-9-11-23(19-24)12-10-18-35(25-14-5-3-6-15-25)26-16-7-4-8-17-26/h9,11,13,19-22,25-26H,3-8,14-18H2,1-2H3,(H,32,33,34)
InChIKeyVKWPPWPDTJKQDH-UHFFFAOYSA-N
XLogP6.71
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine (CID 101397887) is N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine is COc1cc2ncnc(Nc3cccc(C#CCN(C4CCCCC4)C4CCCCC4)c3)c2cc1OC.
What is the InChIKey of N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is VKWPPWPDTJKQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-36-29-20-27-28(21-30(29)37-2)32-22-33-31(27)34-24-13-9-11-23(19-24)12-10-18-35(25-14-5-3-6-15-25)26-16-7-4-8-17-26/h9,11,13,19-22,25-26H,3-8,14-18H2,1-2H3,(H,32,33,34).
What are the key properties of N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 498.67 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dicyclohexylamino)prop-1-ynyl]phenyl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 101397887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).