(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane

C65H76N10O11 — CID 158595367

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1CCNCC1.COc1cc(-c2ccc(C(=O)N3CCNCC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12
InChIInChI=1S/C29H29N5O4.C25H21N3O5.C9H18N2O2.2CH4/c1-37-26-16-21(25-8-4-20(18-32-25)29(36)34-12-10-31-11-13-34)14-22-15-24(38-28(22)26)7-6-23(35)5-2-19-3-9-27(30)33-17-19;1-32-22-12-17(21-8-4-16(14-27-21)25(30)31)10-18-11-20(33-24(18)22)7-6-19(29)5-2-15-3-9-23(26)28-13-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h2-5,8-9,14-18,31H,6-7,10-13H2,1H3,(H2,30,33);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);10H,4-7H2,1-3H3;2*1H4/b2*5-2+;;;
InChIKeyHUYPMKFKGYVUGS-RWTUUCPESA-N
MW1173.38 g/mol
LogP10.23
Rot. Bonds16

About (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane

(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane (PubChem CID 158595367) has the molecular formula C65H76N10O11 and a molecular weight of 1173.38 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane
PubChem CID158595367
Molecular FormulaC65H76N10O11
Molecular Weight1173.38 g/mol
Exact Mass1172.57
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1CCNCC1.COc1cc(-c2ccc(C(=O)N3CCNCC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12
InChIInChI=1S/C29H29N5O4.C25H21N3O5.C9H18N2O2.2CH4/c1-37-26-16-21(25-8-4-20(18-32-25)29(36)34-12-10-31-11-13-34)14-22-15-24(38-28(22)26)7-6-23(35)5-2-19-3-9-27(30)33-17-19;1-32-22-12-17(21-8-4-16(14-27-21)25(30)31)10-18-11-20(33-24(18)22)7-6-19(29)5-2-15-3-9-23(26)28-13-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h2-5,8-9,14-18,31H,6-7,10-13H2,1H3,(H2,30,33);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);10H,4-7H2,1-3H3;2*1H4/b2*5-2+;;;
InChIKeyHUYPMKFKGYVUGS-RWTUUCPESA-N
XLogP10.23
TPSA293.69 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.38
LogP ≤ 510.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 158468243
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 160967384
CID 160844627
CID 160844627
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 158081728
3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123198739
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;3-(trifluoromethyl)pyrrolidin-3-ol
CID 158815583
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
CID 158347806
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one
CID 157254031
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764130
(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 159029436
3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide
CID 123870429
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol
CID 158156171

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane (CID 158595367) is (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane is C.C.CC(C)(C)OC(=O)N1CCNCC1.COc1cc(-c2ccc(C(=O)N3CCNCC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane?
The InChIKey is HUYPMKFKGYVUGS-RWTUUCPESA-N. The full InChI is InChI=1S/C29H29N5O4.C25H21N3O5.C9H18N2O2.2CH4/c1-37-26-16-21(25-8-4-20(18-32-25)29(36)34-12-10-31-11-13-34)14-22-15-24(38-28(22)26)7-6-23(35)5-2-19-3-9-27(30)33-17-19;1-32-22-12-17(21-8-4-16(14-27-21)25(30)31)10-18-11-20(33-24(18)22)7-6-19(29)5-2-15-3-9-23(26)28-13-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h2-5,8-9,14-18,31H,6-7,10-13H2,1H3,(H2,30,33);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);10H,4-7H2,1-3H3;2*1H4/b2*5-2+;;;.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane?
(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane has a molecular weight of 1173.38 g/mol, XLogP of 10.23, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane is sourced from PubChem (CID 158595367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).