diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate

C25H33N7O5S — CID 10578442

IUPACdiethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2CC)s1)C(=O)OCC
InChIInChI=1S/C25H33N7O5S/c1-5-15-14(12-28-22-20(15)21(26)30-25(27)31-22)13-32(4)18-10-9-17(38-18)23(34)29-16(24(35)37-7-3)8-11-19(33)36-6-2/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,29,34)(H4,26,27,28,30,31)/t16-/m0/s1
InChIKeySMNYKEHBCROZMX-INIZCTEOSA-N
MW543.65 g/mol
LogP2.45
Rot. Bonds12

About diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate (PubChem CID 10578442) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate
PubChem CID10578442
Molecular FormulaC25H33N7O5S
Molecular Weight543.65 g/mol
Exact Mass543.23
IUPAC Namediethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2CC)s1)C(=O)OCC
InChIInChI=1S/C25H33N7O5S/c1-5-15-14(12-28-22-20(15)21(26)30-25(27)31-22)13-32(4)18-10-9-17(38-18)23(34)29-16(24(35)37-7-3)8-11-19(33)36-6-2/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,29,34)(H4,26,27,28,30,31)/t16-/m0/s1
InChIKeySMNYKEHBCROZMX-INIZCTEOSA-N
XLogP2.45
TPSA175.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10255227
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 70354953
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate
CID 10530665
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124
sodium (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 90675126
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate
CID 131883762
diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate
CID 167996612
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-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
CID 11800215

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate (CID 10578442) is diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2CC)s1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate?
The InChIKey is SMNYKEHBCROZMX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H33N7O5S/c1-5-15-14(12-28-22-20(15)21(26)30-25(27)31-22)13-32(4)18-10-9-17(38-18)23(34)29-16(24(35)37-7-3)8-11-19(33)36-6-2/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,29,34)(H4,26,27,28,30,31)/t16-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate has a molecular weight of 543.65 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 10578442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).