N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine

C30H34N7O2+ — CID 171094443

IUPACN-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc([N+]5=CCNCC5)c(OC)c34)cc2C)=C/C1=C\CC
InChIInChI=1S/C30H34N7O2/c1-5-7-23-19-24(12-15-37(23)34-6-2)39-27-11-8-22(18-21(27)3)35-30-28-25(32-20-33-30)9-10-26(29(28)38-4)36-16-13-31-14-17-36/h6-12,15-16,18-20,31H,5,13-14,17H2,1-4H3,(H,32,33,35)/q+1/b23-7+,34-6-
InChIKeyPVBBACHHKUGKID-WBHCINDRSA-N
MW524.65 g/mol
LogP5.40
Rot. Bonds8

About N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine

N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine (PubChem CID 171094443) has the molecular formula C30H34N7O2+ and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine
PubChem CID171094443
Molecular FormulaC30H34N7O2+
Molecular Weight524.65 g/mol
Exact Mass524.28
IUPAC NameN-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc([N+]5=CCNCC5)c(OC)c34)cc2C)=C/C1=C\CC
InChIInChI=1S/C30H34N7O2/c1-5-7-23-19-24(12-15-37(23)34-6-2)39-27-11-8-22(18-21(27)3)35-30-28-25(32-20-33-30)9-10-26(29(28)38-4)36-16-13-31-14-17-36/h6-12,15-16,18-20,31H,5,13-14,17H2,1-4H3,(H,32,33,35)/q+1/b23-7+,34-6-
InChIKeyPVBBACHHKUGKID-WBHCINDRSA-N
XLogP5.40
TPSA86.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine with MolForge

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Related Compounds

ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
CID 171094735
ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 171095659
5-ethyl-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095252
N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-17-oxa-4,6,11-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8-pentaen-3-amine
CID 171095572
N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 170702510
6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine
CID 162428788
5-(3,3-difluoropiperidin-4-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510161
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 171094483
[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde
CID 171095176
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one
CID 171094561
acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane
CID 171095362
N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide
CID 174099456

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine?
The IUPAC name of N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine (CID 171094443) is N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine is C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc([N+]5=CCNCC5)c(OC)c34)cc2C)=C/C1=C\CC.
What is the InChIKey of N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine?
The InChIKey is PVBBACHHKUGKID-WBHCINDRSA-N. The full InChI is InChI=1S/C30H34N7O2/c1-5-7-23-19-24(12-15-37(23)34-6-2)39-27-11-8-22(18-21(27)3)35-30-28-25(32-20-33-30)9-10-26(29(28)38-4)36-16-13-31-14-17-36/h6-12,15-16,18-20,31H,5,13-14,17H2,1-4H3,(H,32,33,35)/q+1/b23-7+,34-6-.
What are the key properties of N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine?
N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine has a molecular weight of 524.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine is sourced from PubChem (CID 171094443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).