diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate

C27H35N7O5 — CID 70354953

IUPACdiethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2c(C)nc3nc(N)nc(N)c3c2CC)cc1)C(=O)OCC
InChIInChI=1S/C27H35N7O5/c1-5-18-19(15(4)31-24-22(18)23(28)33-27(29)34-24)14-30-17-10-8-16(9-11-17)25(36)32-20(26(37)39-7-3)12-13-21(35)38-6-2/h8-11,20,30H,5-7,12-14H2,1-4H3,(H,32,36)(H4,28,29,31,33,34)/t20-/m0/s1
InChIKeyRDFNDPSHCAOAPQ-FQEVSTJZSA-N
MW537.62 g/mol
LogP2.68
Rot. Bonds12

About diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 70354953) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID70354953
Molecular FormulaC27H35N7O5
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Namediethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2c(C)nc3nc(N)nc(N)c3c2CC)cc1)C(=O)OCC
InChIInChI=1S/C27H35N7O5/c1-5-18-19(15(4)31-24-22(18)23(28)33-27(29)34-24)14-30-17-10-8-16(9-11-17)25(36)32-20(26(37)39-7-3)12-13-21(35)38-6-2/h8-11,20,30H,5-7,12-14H2,1-4H3,(H,32,36)(H4,28,29,31,33,34)/t20-/m0/s1
InChIKeyRDFNDPSHCAOAPQ-FQEVSTJZSA-N
XLogP2.68
TPSA184.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-2-[[4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 14077673
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate
CID 5475856
diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626
dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 125332374
diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate
CID 131880141
diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
CID 10815149

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 70354953) is diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2c(C)nc3nc(N)nc(N)c3c2CC)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is RDFNDPSHCAOAPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-5-18-19(15(4)31-24-22(18)23(28)33-27(29)34-24)14-30-17-10-8-16(9-11-17)25(36)32-20(26(37)39-7-3)12-13-21(35)38-6-2/h8-11,20,30H,5-7,12-14H2,1-4H3,(H,32,36)(H4,28,29,31,33,34)/t20-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 537.62 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 70354953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).