diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate

C27H33N5O6S — CID 67939488

IUPACdiethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate
SMILESCCOC(=O)CC[C@H](NCc1cc(C#Cn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)cs1)C(=O)OCC
InChIInChI=1S/C27H33N5O6S/c1-6-37-22(33)9-8-20(25(35)38-7-2)28-14-18-12-17(15-39-18)10-11-32-16-29-23-19(24(32)34)13-21(30-23)31-26(36)27(3,4)5/h12-13,15-16,20,28,30H,6-9,14H2,1-5H3,(H,31,36)/t20-/m0/s1
InChIKeyQKCUQESBVNYKFV-FQEVSTJZSA-N
MW555.66 g/mol
LogP2.99
Rot. Bonds10

About diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate

diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate (PubChem CID 67939488) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate
PubChem CID67939488
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC Namediethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate
SMILESCCOC(=O)CC[C@H](NCc1cc(C#Cn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)cs1)C(=O)OCC
InChIInChI=1S/C27H33N5O6S/c1-6-37-22(33)9-8-20(25(35)38-7-2)28-14-18-12-17(15-39-18)10-11-32-16-29-23-19(24(32)34)13-21(30-23)31-26(36)27(3,4)5/h12-13,15-16,20,28,30H,6-9,14H2,1-5H3,(H,31,36)/t20-/m0/s1
InChIKeyQKCUQESBVNYKFV-FQEVSTJZSA-N
XLogP2.99
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate
CID 67828671
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)prop-1-en-2-yl]benzoyl]amino]pentanedioate
CID 54241046
diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate
CID 135985190
diethyl 2-[(4-aminophenyl)methylamino]pentanedioate
CID 85049917
ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate
CID 170470664
diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate
CID 139628343
ethyl 2-(1,3-thiazol-5-ylmethylamino)pentanoate
CID 104589369
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate
CID 79040384
diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride
CID 86582535
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate
CID 57040547
diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate
CID 135480292

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate (CID 67939488) is diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate is CCOC(=O)CC[C@H](NCc1cc(C#Cn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)cs1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate?
The InChIKey is QKCUQESBVNYKFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-6-37-22(33)9-8-20(25(35)38-7-2)28-14-18-12-17(15-39-18)10-11-32-16-29-23-19(24(32)34)13-21(30-23)31-26(36)27(3,4)5/h12-13,15-16,20,28,30H,6-9,14H2,1-5H3,(H,31,36)/t20-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate?
diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate has a molecular weight of 555.66 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate is sourced from PubChem (CID 67939488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).