(2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid

C20H21N7O5 — CID 67764735

IUPAC(2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid
SMILESCC(c1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn1
InChIInChI=1S/C20H21N7O5/c1-9(11-6-12-16(21)26-20(22)27-17(12)24-8-11)13-3-2-10(7-23-13)18(30)25-14(19(31)32)4-5-15(28)29/h2-3,6-9,14H,4-5H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)/t9?,14-/m0/s1
InChIKeyFINUAAFZUNFNMI-RJSPSEDBSA-N
MW439.43 g/mol
LogP0.78
Rot. Bonds8

About (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid

(2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid (PubChem CID 67764735) has the molecular formula C20H21N7O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid
PubChem CID67764735
Molecular FormulaC20H21N7O5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name(2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid
SMILESCC(c1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn1
InChIInChI=1S/C20H21N7O5/c1-9(11-6-12-16(21)26-20(22)27-17(12)24-8-11)13-3-2-10(7-23-13)18(30)25-14(19(31)32)4-5-15(28)29/h2-3,6-9,14H,4-5H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)/t9?,14-/m0/s1
InChIKeyFINUAAFZUNFNMI-RJSPSEDBSA-N
XLogP0.78
TPSA207.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid
CID 153073805
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10255227
2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid
CID 123160353
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
CID 23230419
(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 67755420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid (CID 67764735) is (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid is CC(c1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn1.
What is the InChIKey of (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid?
The InChIKey is FINUAAFZUNFNMI-RJSPSEDBSA-N. The full InChI is InChI=1S/C20H21N7O5/c1-9(11-6-12-16(21)26-20(22)27-17(12)24-8-11)13-3-2-10(7-23-13)18(30)25-14(19(31)32)4-5-15(28)29/h2-3,6-9,14H,4-5H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)/t9?,14-/m0/s1.
What are the key properties of (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid?
(2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid has a molecular weight of 439.43 g/mol, XLogP of 0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67764735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).