(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one

C31H32N10O3 — CID 171094707

IUPAC(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one
SMILESCc1cc(Nc2ncnc3cnc4c(c23)OC[C@H]2CN(C(=O)/C=C/CN(C)C)CCN42)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C31H32N10O3/c1-20-13-21(6-7-25(20)44-23-8-10-41-26(14-23)34-19-36-41)37-30-28-24(33-18-35-30)15-32-31-29(28)43-17-22-16-39(11-12-40(22)31)27(42)5-4-9-38(2)3/h4-8,10,13-15,18-19,22H,9,11-12,16-17H2,1-3H3,(H,33,35,37)/b5-4+/t22-/m1/s1
InChIKeyGVGHHYNFPWIHOX-TWKPZUECSA-N
MW592.66 g/mol
LogP3.44
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one (PubChem CID 171094707) has the molecular formula C31H32N10O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one
PubChem CID171094707
Molecular FormulaC31H32N10O3
Molecular Weight592.66 g/mol
Exact Mass592.27
IUPAC Name(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one
SMILESCc1cc(Nc2ncnc3cnc4c(c23)OC[C@H]2CN(C(=O)/C=C/CN(C)C)CCN42)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C31H32N10O3/c1-20-13-21(6-7-25(20)44-23-8-10-41-26(14-23)34-19-36-41)37-30-28-24(33-18-35-30)15-32-31-29(28)43-17-22-16-39(11-12-40(22)31)27(42)5-4-9-38(2)3/h4-8,10,13-15,18-19,22H,9,11-12,16-17H2,1-3H3,(H,33,35,37)/b5-4+/t22-/m1/s1
InChIKeyGVGHHYNFPWIHOX-TWKPZUECSA-N
XLogP3.44
TPSA126.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one with MolForge

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Related Compounds

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
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 170966854
(E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane
CID 170967237
tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 171095438
(E)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 139474196
5-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095475
(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
(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
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
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]azetidin-1-yl]but-2-en-1-one
CID 170966837
(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one
CID 164562029
4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
CID 175872139

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one (CID 171094707) is (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one is Cc1cc(Nc2ncnc3cnc4c(c23)OC[C@H]2CN(C(=O)/C=C/CN(C)C)CCN42)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one?
The InChIKey is GVGHHYNFPWIHOX-TWKPZUECSA-N. The full InChI is InChI=1S/C31H32N10O3/c1-20-13-21(6-7-25(20)44-23-8-10-41-26(14-23)34-19-36-41)37-30-28-24(33-18-35-30)15-32-31-29(28)43-17-22-16-39(11-12-40(22)31)27(42)5-4-9-38(2)3/h4-8,10,13-15,18-19,22H,9,11-12,16-17H2,1-3H3,(H,33,35,37)/b5-4+/t22-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one has a molecular weight of 592.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one is sourced from PubChem (CID 171094707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).