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

C27H28N6O2 — CID 171095572

IUPACN-[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
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc5c(c34)OCC3CCCN53)cc2C)=CC1
InChIInChI=1S/C27H28N6O2/c1-3-30-32-13-10-21(11-14-32)35-24-9-6-19(15-18(24)2)31-27-25-22(28-17-29-27)7-8-23-26(25)34-16-20-5-4-12-33(20)23/h3,6-11,13,15,17,20H,4-5,12,14,16H2,1-2H3,(H,28,29,31)/b30-3-
InChIKeyNDWHWXPRYFWXLU-QDOXQRIPSA-N
MW468.56 g/mol
LogP5.14
Rot. Bonds5

About 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

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 (PubChem CID 171095572) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171095572
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[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
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc5c(c34)OCC3CCCN53)cc2C)=CC1
InChIInChI=1S/C27H28N6O2/c1-3-30-32-13-10-21(11-14-32)35-24-9-6-19(15-18(24)2)31-27-25-22(28-17-29-27)7-8-23-26(25)34-16-20-5-4-12-33(20)23/h3,6-11,13,15,17,20H,4-5,12,14,16H2,1-2H3,(H,28,29,31)/b30-3-
InChIKeyNDWHWXPRYFWXLU-QDOXQRIPSA-N
XLogP5.14
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
CID 171094735
(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one
CID 171095585
1-[12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]prop-2-en-1-one
CID 171094761
tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate
CID 171095198
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
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
CID 171095631
(14S)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-12,15-dioxa-1,6,8-triazatetracyclo[12.3.1.02,11.05,10]octadeca-2(11),3,5(10),6,8-pentaen-9-amine
CID 171094668
(15S)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-17-oxa-4,6,9,11-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 171095372
but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine
CID 171095480
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine
CID 171095502
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc5c(c34)OCC3CCCN53)cc2C)=CC1.
What is the InChIKey of 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?
The InChIKey is NDWHWXPRYFWXLU-QDOXQRIPSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-3-30-32-13-10-21(11-14-32)35-24-9-6-19(15-18(24)2)31-27-25-22(28-17-29-27)7-8-23-26(25)34-16-20-5-4-12-33(20)23/h3,6-11,13,15,17,20H,4-5,12,14,16H2,1-2H3,(H,28,29,31)/b30-3-.
What are the key properties of 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?
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 has a molecular weight of 468.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171095572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).