4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)

C121H129N25O26 — CID 157110557

IUPAC4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)
SMILESC=C(C[C@H](N)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1
InChIInChI=1S/2C25H27N5O5.2C23H23N5O5.C17H16N4O2.C8H13NO4/c2*1-14(23(32)34-2)12-20(24(33)35-3)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19;2*1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17;18-15-13-9-11(5-8-14(13)20-17(19)21-15)2-1-10-3-6-12(7-4-10)16(22)23;1-5(7(10)12-2)4-6(9)8(11)13-3/h2*6-11,13,20H,1,4-5,12H2,2-3H3,(H,28,31)(H4,26,27,29,30);2*4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28);3-9H,1-2H2,(H,22,23)(H4,18,19,20,21);6H,1,4,9H2,2-3H3/t2*20-;2*18-;;6-/m0000.0/s1
InChIKeyAGULUFGSRRQPOJ-MEVHSQRSSA-N
MW2349.51 g/mol
LogP9.41
Rot. Bonds44

About 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)

4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate) (PubChem CID 157110557) has the molecular formula C121H129N25O26 and a molecular weight of 2349.51 g/mol. Its IUPAC name is 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate).

Molecular Properties

Compound Name4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)
PubChem CID157110557
Molecular FormulaC121H129N25O26
Molecular Weight2349.51 g/mol
Exact Mass2347.95
IUPAC Name4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)
SMILESC=C(C[C@H](N)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1
InChIInChI=1S/2C25H27N5O5.2C23H23N5O5.C17H16N4O2.C8H13NO4/c2*1-14(23(32)34-2)12-20(24(33)35-3)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19;2*1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17;18-15-13-9-11(5-8-14(13)20-17(19)21-15)2-1-10-3-6-12(7-4-10)16(22)23;1-5(7(10)12-2)4-6(9)8(11)13-3/h2*6-11,13,20H,1,4-5,12H2,2-3H3,(H,28,31)(H4,26,27,29,30);2*4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28);3-9H,1-2H2,(H,22,23)(H4,18,19,20,21);6H,1,4,9H2,2-3H3/t2*20-;2*18-;;6-/m0000.0/s1
InChIKeyAGULUFGSRRQPOJ-MEVHSQRSSA-N
XLogP9.41
TPSA875.82 Ų
H-Bond Donors20
H-Bond Acceptors42
Rotatable Bonds44
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002349.51
LogP ≤ 59.41
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate) with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(2,4-Diamino-quinazolin-6-ylmethoxycarbonyl)-benzoylamino]-pentanedioic acid
CID 10004772
(2R)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid
CID 10928751
(2S)-2-[[4-[2-[(2,4-diaminoquinazolin-6-yl)methoxy]-2-oxoethyl]benzoyl]amino]pentanedioic acid
CID 44350485
2-[[4-[3-(2,4-Diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid
CID 10005974
2-[[4-[3-[(2,4-Diaminoquinazolin-6-yl)methoxy]-3-oxopropyl]benzoyl]amino]pentanedioic acid
CID 10435873
diethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 11306697
Diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 21029819
22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
CID 21306180
(S)-2-{4-[2-(2,4-diamino-quinazolin-6-yl)-ethyl]benzoylamino}-4-methylene-pentanedioic acid dimethyl ester
CID 57908054
2-[[4-[2-[2-(2,4-Diaminoquinazolin-6-yl)ethoxy]-2-oxoethyl]benzoyl]amino]pentanedioic acid
CID 58646365
diethyl (2R)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 58649097
methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
CID 59496565

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)?
The IUPAC name of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate) (CID 157110557) is 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate).
What is the SMILES notation for 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)?
The canonical SMILES for 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate) is C=C(C[C@H](N)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1.
What is the InChIKey of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)?
The InChIKey is AGULUFGSRRQPOJ-MEVHSQRSSA-N. The full InChI is InChI=1S/2C25H27N5O5.2C23H23N5O5.C17H16N4O2.C8H13NO4/c2*1-14(23(32)34-2)12-20(24(33)35-3)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19;2*1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17;18-15-13-9-11(5-8-14(13)20-17(19)21-15)2-1-10-3-6-12(7-4-10)16(22)23;1-5(7(10)12-2)4-6(9)8(11)13-3/h2*6-11,13,20H,1,4-5,12H2,2-3H3,(H,28,31)(H4,26,27,29,30);2*4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28);3-9H,1-2H2,(H,22,23)(H4,18,19,20,21);6H,1,4,9H2,2-3H3/t2*20-;2*18-;;6-/m0000.0/s1.
What are the key properties of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)?
4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate) has a molecular weight of 2349.51 g/mol, XLogP of 9.41, 44 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate) is sourced from PubChem (CID 157110557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).