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

C28H30N6O6 — CID 139698945

IUPACmethyl 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
SMILESCOC(=O)c1ccc(COC[C@H](NC(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)C(=O)OC)cc1
InChIInChI=1S/C28H30N6O6/c1-38-26(36)19-10-6-17(7-11-19)14-40-15-21(27(37)39-2)32-25(35)18-8-3-16(4-9-18)5-12-20-13-31-24-22(20)23(29)33-28(30)34-24/h3-4,6-11,13,21H,5,12,14-15H2,1-2H3,(H,32,35)(H5,29,30,31,33,34)/t21-/m0/s1
InChIKeyARMWEZJPAYDGCO-NRFANRHFSA-N
MW546.58 g/mol
LogP2.18
Rot. Bonds11

About 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

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 (PubChem CID 139698945) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139698945
Molecular FormulaC28H30N6O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(COC[C@H](NC(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)C(=O)OC)cc1
InChIInChI=1S/C28H30N6O6/c1-38-26(36)19-10-6-17(7-11-19)14-40-15-21(27(37)39-2)32-25(35)18-8-3-16(4-9-18)5-12-20-13-31-24-22(20)23(29)33-28(30)34-24/h3-4,6-11,13,21H,5,12,14-15H2,1-2H3,(H,32,35)(H5,29,30,31,33,34)/t21-/m0/s1
InChIKeyARMWEZJPAYDGCO-NRFANRHFSA-N
XLogP2.18
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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]-4-methylidenehexanedioic acid
CID 58317740
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
disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 74336147
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]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10505903
benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
CID 18985260
ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
CID 54465290
4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 137256273
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
diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(COC[C@H](NC(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)C(=O)OC)cc1.
What is the InChIKey of 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?
The InChIKey is ARMWEZJPAYDGCO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-38-26(36)19-10-6-17(7-11-19)14-40-15-21(27(37)39-2)32-25(35)18-8-3-16(4-9-18)5-12-20-13-31-24-22(20)23(29)33-28(30)34-24/h3-4,6-11,13,21H,5,12,14-15H2,1-2H3,(H,32,35)(H5,29,30,31,33,34)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.58 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139698945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).