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'}

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

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Related Compounds

N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine
CID 101397890
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 71183994
N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
CID 58294929
N-(3-ethenylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 24936078
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
4-cyano-N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 22732246
2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol
CID 164682427
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809

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).