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

C65H72N14O9 — CID 163624085

IUPAC2-[[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
SMILESNCc1ccc(COc2nccc(N)n2)cc1.[C-]#[N+]/C(=C\c1ccc2cc(N(C)CCO)ccc2n1)C(=O)OC(C)(C)C.[C-]#[N+]/C(=C\c1ccc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2n1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H35N7O5.C20H23N3O3.C12H14N4O/c1-33(2,3)45-30(41)28(35-4)19-25-11-10-24-18-26(12-13-27(24)38-25)40(5)16-17-43-32(42)37-20-22-6-8-23(9-7-22)21-44-31-36-15-14-29(34)39-31;1-20(2,3)26-19(25)18(21-4)13-15-7-6-14-12-16(23(5)10-11-24)8-9-17(14)22-15;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12/h6-15,18-19H,16-17,20-21H2,1-3,5H3,(H,37,42)(H2,34,36,39);6-9,12-13,24H,10-11H2,1-3,5H3;1-6H,7-8,13H2,(H2,14,15,16)/b28-19-;18-13-;
InChIKeyHQPHISIACHQUAI-AEDXHSSCSA-N
MW1193.38 g/mol
LogP9.51
Rot. Bonds20

About 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

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 (PubChem CID 163624085) has the molecular formula C65H72N14O9 and a molecular weight of 1193.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID163624085
Molecular FormulaC65H72N14O9
Molecular Weight1193.38 g/mol
Exact Mass1192.56
IUPAC Name2-[[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
SMILESNCc1ccc(COc2nccc(N)n2)cc1.[C-]#[N+]/C(=C\c1ccc2cc(N(C)CCO)ccc2n1)C(=O)OC(C)(C)C.[C-]#[N+]/C(=C\c1ccc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2n1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H35N7O5.C20H23N3O3.C12H14N4O/c1-33(2,3)45-30(41)28(35-4)19-25-11-10-24-18-26(12-13-27(24)38-25)40(5)16-17-43-32(42)37-20-22-6-8-23(9-7-22)21-44-31-36-15-14-29(34)39-31;1-20(2,3)26-19(25)18(21-4)13-15-7-6-14-12-16(23(5)10-11-24)8-9-17(14)22-15;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12/h6-15,18-19H,16-17,20-21H2,1-3,5H3,(H,37,42)(H2,34,36,39);6-9,12-13,24H,10-11H2,1-3,5H3;1-6H,7-8,13H2,(H2,14,15,16)/b28-19-;18-13-;
InChIKeyHQPHISIACHQUAI-AEDXHSSCSA-N
XLogP9.51
TPSA300.22 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.38
LogP ≤ 59.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate
CID 154614997
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one
CID 159460520
tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate
CID 166881622
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
CID 161498212
tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride
CID 157363354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1ccc(COc2nccc(N)n2)cc1.[C-]#[N+]/C(=C\c1ccc2cc(N(C)CCO)ccc2n1)C(=O)OC(C)(C)C.[C-]#[N+]/C(=C\c1ccc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2n1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HQPHISIACHQUAI-AEDXHSSCSA-N. The full InChI is InChI=1S/C33H35N7O5.C20H23N3O3.C12H14N4O/c1-33(2,3)45-30(41)28(35-4)19-25-11-10-24-18-26(12-13-27(24)38-25)40(5)16-17-43-32(42)37-20-22-6-8-23(9-7-22)21-44-31-36-15-14-29(34)39-31;1-20(2,3)26-19(25)18(21-4)13-15-7-6-14-12-16(23(5)10-11-24)8-9-17(14)22-15;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12/h6-15,18-19H,16-17,20-21H2,1-3,5H3,(H,37,42)(H2,34,36,39);6-9,12-13,24H,10-11H2,1-3,5H3;1-6H,7-8,13H2,(H2,14,15,16)/b28-19-;18-13-;.
What are the key properties of 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?
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 has a molecular weight of 1193.38 g/mol, XLogP of 9.51, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163624085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).