diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate

C25H31ClN6O5 — CID 67942848

IUPACdiethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)c1ccc(CCCc2c[nH]c3nc(N)nc(N)c23)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C25H31ClN6O5/c1-3-36-19(33)11-10-18(24(35)37-4-2)30-23(34)15-9-8-14(17(26)12-15)6-5-7-16-13-29-22-20(16)21(27)31-25(28)32-22/h8-9,12-13,18H,3-7,10-11H2,1-2H3,(H,30,34)(H5,27,28,29,31,32)/t18-/m1/s1
InChIKeyCNGVEKMSUQBLAT-GOSISDBHSA-N
MW531.01 g/mol
LogP2.96
Rot. Bonds12

About diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate

diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate (PubChem CID 67942848) has the molecular formula C25H31ClN6O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate
PubChem CID67942848
Molecular FormulaC25H31ClN6O5
Molecular Weight531.01 g/mol
Exact Mass530.20
IUPAC Namediethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)c1ccc(CCCc2c[nH]c3nc(N)nc(N)c23)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C25H31ClN6O5/c1-3-36-19(33)11-10-18(24(35)37-4-2)30-23(34)15-9-8-14(17(26)12-15)6-5-7-16-13-29-22-20(16)21(27)31-25(28)32-22/h8-9,12-13,18H,3-7,10-11H2,1-2H3,(H,30,34)(H5,27,28,29,31,32)/t18-/m1/s1
InChIKeyCNGVEKMSUQBLAT-GOSISDBHSA-N
XLogP2.96
TPSA175.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626
diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
CID 15341974
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-ethoxy-5-oxopentanoyl]amino]pentanedioate
CID 163197360
(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
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
CID 67756759
diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
CID 10815149
(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
diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
CID 135533298
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
(2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid
CID 10745427
ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate
CID 67755865

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate (CID 67942848) is diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)c1ccc(CCCc2c[nH]c3nc(N)nc(N)c23)c(Cl)c1)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate?
The InChIKey is CNGVEKMSUQBLAT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31ClN6O5/c1-3-36-19(33)11-10-18(24(35)37-4-2)30-23(34)15-9-8-14(17(26)12-15)6-5-7-16-13-29-22-20(16)21(27)31-25(28)32-22/h8-9,12-13,18H,3-7,10-11H2,1-2H3,(H,30,34)(H5,27,28,29,31,32)/t18-/m1/s1.
What are the key properties of diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate?
diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate has a molecular weight of 531.01 g/mol, XLogP of 2.96, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 67942848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).