[[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid

C21H27N3O9P2 — CID 10301892

IUPAC[[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
SMILESCOCCOc1cc2ncnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c2cc1OCCOC
InChIInChI=1S/C21H27N3O9P2/c1-30-7-9-32-19-11-17-18(12-20(19)33-10-8-31-2)22-13-23-21(17)24-15-3-5-16(6-4-15)34(25,26)14-35(27,28)29/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,26)(H,22,23,24)(H2,27,28,29)
InChIKeyGMWHPXAPPJSHSG-UHFFFAOYSA-N
MW527.41 g/mol
LogP2.45
Rot. Bonds13

About [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid

[[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 10301892) has the molecular formula C21H27N3O9P2 and a molecular weight of 527.41 g/mol. Its IUPAC name is [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID10301892
Molecular FormulaC21H27N3O9P2
Molecular Weight527.41 g/mol
Exact Mass527.12
IUPAC Name[[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
SMILESCOCCOc1cc2ncnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c2cc1OCCOC
InChIInChI=1S/C21H27N3O9P2/c1-30-7-9-32-19-11-17-18(12-20(19)33-10-8-31-2)22-13-23-21(17)24-15-3-5-16(6-4-15)34(25,26)14-35(27,28)29/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,26)(H,22,23,24)(H2,27,28,29)
InChIKeyGMWHPXAPPJSHSG-UHFFFAOYSA-N
XLogP2.45
TPSA169.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10181663
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
tert-butyl N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]carbamate
CID 171419876
6,7-bis(2-methoxyethoxy)-N-[4-[(E)-prop-1-enyl]phenyl]quinazolin-4-amine
CID 141410537
6-(2-ethoxyethoxy)-N-(4-ethynylphenyl)-7-(2-methoxyethoxy)quinazolin-4-amine
CID 143713379
N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide
CID 127042644
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol
CID 177371613
N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
CID 142379522
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534

Frequently Asked Questions

What is the IUPAC name of [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid (CID 10301892) is [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid is COCCOc1cc2ncnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c2cc1OCCOC.
What is the InChIKey of [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is GMWHPXAPPJSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O9P2/c1-30-7-9-32-19-11-17-18(12-20(19)33-10-8-31-2)22-13-23-21(17)24-15-3-5-16(6-4-15)34(25,26)14-35(27,28)29/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,26)(H,22,23,24)(H2,27,28,29).
What are the key properties of [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
[[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 527.41 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 10301892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).