N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine

C26H35BrN5O4P — CID 68967163

IUPACN-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
SMILESCCP(=O)(CN1CCN(CCCOc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CC1)OC
InChIInChI=1S/C26H35BrN5O4P/c1-4-37(33,35-3)19-32-12-10-31(11-13-32)9-6-14-36-25-16-22-23(17-24(25)34-2)28-18-29-26(22)30-21-8-5-7-20(27)15-21/h5,7-8,15-18H,4,6,9-14,19H2,1-3H3,(H,28,29,30)
InChIKeyRPMLLHOBBNHVSF-UHFFFAOYSA-N
MW592.48 g/mol
LogP5.43
Rot. Bonds12

About N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine

N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine (PubChem CID 68967163) has the molecular formula C26H35BrN5O4P and a molecular weight of 592.48 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
PubChem CID68967163
Molecular FormulaC26H35BrN5O4P
Molecular Weight592.48 g/mol
Exact Mass591.16
IUPAC NameN-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
SMILESCCP(=O)(CN1CCN(CCCOc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CC1)OC
InChIInChI=1S/C26H35BrN5O4P/c1-4-37(33,35-3)19-32-12-10-31(11-13-32)9-6-14-36-25-16-22-23(17-24(25)34-2)28-18-29-26(22)30-21-8-5-7-20(27)15-21/h5,7-8,15-18H,4,6,9-14,19H2,1-3H3,(H,28,29,30)
InChIKeyRPMLLHOBBNHVSF-UHFFFAOYSA-N
XLogP5.43
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
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

methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
CID 54428311
N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine
CID 22270174
ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
CID 22269897
N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine
CID 16737769
diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate
CID 54208451
N-(1H-indol-5-yl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 22030671
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
CID 54149290
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 134152440
butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 54550187

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine (CID 68967163) is N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine is CCP(=O)(CN1CCN(CCCOc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CC1)OC.
What is the InChIKey of N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
The InChIKey is RPMLLHOBBNHVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN5O4P/c1-4-37(33,35-3)19-32-12-10-31(11-13-32)9-6-14-36-25-16-22-23(17-24(25)34-2)28-18-29-26(22)30-21-8-5-7-20(27)15-21/h5,7-8,15-18H,4,6,9-14,19H2,1-3H3,(H,28,29,30).
What are the key properties of N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 592.48 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 68967163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).