disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate

C21H20N6Na2O5 — CID 74336147

IUPACdisodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
SMILESC=C(CC(NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H22N6O5.2Na/c1-10(19(29)30)8-14(20(31)32)25-18(28)12-5-2-11(3-6-12)4-7-13-9-24-17-15(13)16(22)26-21(23)27-17;;/h2-3,5-6,9,14H,1,4,7-8H2,(H,25,28)(H,29,30)(H,31,32)(H5,22,23,24,26,27);;/q;2*+1/p-2
InChIKeyDAZNOEOJTNADBJ-UHFFFAOYSA-L
MW482.41 g/mol
LogP-7.54
Rot. Bonds9

About disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate

disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate (PubChem CID 74336147) has the molecular formula C21H20N6Na2O5 and a molecular weight of 482.41 g/mol. Its IUPAC name is disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate.

Molecular Properties

Compound Namedisodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
PubChem CID74336147
Molecular FormulaC21H20N6Na2O5
Molecular Weight482.41 g/mol
Exact Mass482.13
IUPAC Namedisodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
SMILESC=C(CC(NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H22N6O5.2Na/c1-10(19(29)30)8-14(20(31)32)25-18(28)12-5-2-11(3-6-12)4-7-13-9-24-17-15(13)16(22)26-21(23)27-17;;/h2-3,5-6,9,14H,1,4,7-8H2,(H,25,28)(H,29,30)(H,31,32)(H5,22,23,24,26,27);;/q;2*+1/p-2
InChIKeyDAZNOEOJTNADBJ-UHFFFAOYSA-L
XLogP-7.54
TPSA202.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 5-7.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 24860568
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
CID 58317740
methyl 4-[[(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methoxy-3-oxopropoxy]methyl]benzoate
CID 139698945
(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10674878
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10505903
3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid
CID 10817505
methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate
CID 10793415
5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
CID 10840895
(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid
CID 54117554
diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626
(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849024
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
The IUPAC name of disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate (CID 74336147) is disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate.
What is the SMILES notation for disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
The canonical SMILES for disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate is C=C(CC(NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
The InChIKey is DAZNOEOJTNADBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H22N6O5.2Na/c1-10(19(29)30)8-14(20(31)32)25-18(28)12-5-2-11(3-6-12)4-7-13-9-24-17-15(13)16(22)26-21(23)27-17;;/h2-3,5-6,9,14H,1,4,7-8H2,(H,25,28)(H,29,30)(H,31,32)(H5,22,23,24,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate has a molecular weight of 482.41 g/mol, XLogP of -7.54, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate is sourced from PubChem (CID 74336147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).