2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate

C63H70N12O11 — CID 163454299

IUPAC2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate
SMILESCN(CCO)c1ccc2cc(/C=C(\C#N)C(=O)OC(C)(C)C)oc2c1.NCc1ccc(COc2nccc(N)n2)cc1.[C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H34N6O6.C19H22N2O4.C12H14N4O/c1-32(2,3)44-29(39)26(34-4)18-25-17-23-16-24(10-11-27(23)43-25)38(5)14-15-41-31(40)36-19-21-6-8-22(9-7-21)20-42-30-35-13-12-28(33)37-30;1-19(2,3)25-18(23)14(12-20)10-16-9-13-5-6-15(11-17(13)24-16)21(4)7-8-22;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12/h6-13,16-18H,14-15,19-20H2,1-3,5H3,(H,36,40)(H2,33,35,37);5-6,9-11,22H,7-8H2,1-4H3;1-6H,7-8,13H2,(H2,14,15,16)/b26-18-;14-10+;
InChIKeyBJDOKASUWILKBK-UWRJKVQWSA-N
MW1171.33 g/mol
LogP9.55
Rot. Bonds20

About 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate

2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate (PubChem CID 163454299) has the molecular formula C63H70N12O11 and a molecular weight of 1171.33 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate
PubChem CID163454299
Molecular FormulaC63H70N12O11
Molecular Weight1171.33 g/mol
Exact Mass1170.53
IUPAC Name2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate
SMILESCN(CCO)c1ccc2cc(/C=C(\C#N)C(=O)OC(C)(C)C)oc2c1.NCc1ccc(COc2nccc(N)n2)cc1.[C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H34N6O6.C19H22N2O4.C12H14N4O/c1-32(2,3)44-29(39)26(34-4)18-25-17-23-16-24(10-11-27(23)43-25)38(5)14-15-41-31(40)36-19-21-6-8-22(9-7-21)20-42-30-35-13-12-28(33)37-30;1-19(2,3)25-18(23)14(12-20)10-16-9-13-5-6-15(11-17(13)24-16)21(4)7-8-22;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12/h6-13,16-18H,14-15,19-20H2,1-3,5H3,(H,36,40)(H2,33,35,37);5-6,9-11,22H,7-8H2,1-4H3;1-6H,7-8,13H2,(H2,14,15,16)/b26-18-;14-10+;
InChIKeyBJDOKASUWILKBK-UWRJKVQWSA-N
XLogP9.55
TPSA320.15 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.33
LogP ≤ 59.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate with MolForge

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Related Compounds

2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[6-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]quinolin-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]quinolin-2-yl]-2-isocyanoprop-2-enoate
CID 163624085
4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate
CID 158468830
2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate
CID 163489422
tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate
CID 166881623
2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 162492518
tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate
CID 154614997
tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate
CID 166881622
tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
CID 138667207
tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
CID 154614916
2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138667108
tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 158093228
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 163885020

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate (CID 163454299) is 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate is CN(CCO)c1ccc2cc(/C=C(\C#N)C(=O)OC(C)(C)C)oc2c1.NCc1ccc(COc2nccc(N)n2)cc1.[C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2o1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate?
The InChIKey is BJDOKASUWILKBK-UWRJKVQWSA-N. The full InChI is InChI=1S/C32H34N6O6.C19H22N2O4.C12H14N4O/c1-32(2,3)44-29(39)26(34-4)18-25-17-23-16-24(10-11-27(23)43-25)38(5)14-15-41-31(40)36-19-21-6-8-22(9-7-21)20-42-30-35-13-12-28(33)37-30;1-19(2,3)25-18(23)14(12-20)10-16-9-13-5-6-15(11-17(13)24-16)21(4)7-8-22;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12/h6-13,16-18H,14-15,19-20H2,1-3,5H3,(H,36,40)(H2,33,35,37);5-6,9-11,22H,7-8H2,1-4H3;1-6H,7-8,13H2,(H2,14,15,16)/b26-18-;14-10+;.
What are the key properties of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate?
2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate has a molecular weight of 1171.33 g/mol, XLogP of 9.55, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate is sourced from PubChem (CID 163454299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).