ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine

C29H37N7O2 — CID 171094735

IUPACethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc(N5CCNCC5)c(OC)c34)cc2C)=CC1.CC
InChIInChI=1S/C27H31N7O2.C2H6/c1-4-31-34-13-9-21(10-14-34)36-24-8-5-20(17-19(24)2)32-27-25-22(29-18-30-27)6-7-23(26(25)35-3)33-15-11-28-12-16-33;1-2/h4-10,13,17-18,28H,11-12,14-16H2,1-3H3,(H,29,30,32);1-2H3/b31-4-;
InChIKeyLCESFCRBTNTHFJ-QHQWPKSUSA-N
MW515.66 g/mol
LogP5.22
Rot. Bonds7

About ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine

ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine (PubChem CID 171094735) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine.

Molecular Properties

Compound Nameethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
PubChem CID171094735
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Nameethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc(N5CCNCC5)c(OC)c34)cc2C)=CC1.CC
InChIInChI=1S/C27H31N7O2.C2H6/c1-4-31-34-13-9-21(10-14-34)36-24-8-5-20(17-19(24)2)32-27-25-22(29-18-30-27)6-7-23(26(25)35-3)33-15-11-28-12-16-33;1-2/h4-10,13,17-18,28H,11-12,14-16H2,1-3H3,(H,29,30,32);1-2H3/b31-4-;
InChIKeyLCESFCRBTNTHFJ-QHQWPKSUSA-N
XLogP5.22
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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-[[(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
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'-[(E)-but-1-enyl]-3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-2-methoxy-6-methylbenzenecarboximidamide
CID 171094914
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
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
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
(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
N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 170702510
5-[3-(dimethylamino)cyclopentyl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146448706

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine?
The IUPAC name of ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine (CID 171094735) is ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine.
What is the SMILES notation for ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine?
The canonical SMILES for ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine is C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc(N5CCNCC5)c(OC)c34)cc2C)=CC1.CC.
What is the InChIKey of ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine?
The InChIKey is LCESFCRBTNTHFJ-QHQWPKSUSA-N. The full InChI is InChI=1S/C27H31N7O2.C2H6/c1-4-31-34-13-9-21(10-14-34)36-24-8-5-20(17-19(24)2)32-27-25-22(29-18-30-27)6-7-23(26(25)35-3)33-15-11-28-12-16-33;1-2/h4-10,13,17-18,28H,11-12,14-16H2,1-3H3,(H,29,30,32);1-2H3/b31-4-;.
What are the key properties of ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine?
ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine has a molecular weight of 515.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine is sourced from PubChem (CID 171094735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).