2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid

C20H21N7O5 — CID 15950455

IUPAC2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)CC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C20H21N7O5/c21-17-16-18(27-20(22)26-17)24-9-13(25-16)8-23-12-4-1-10(2-5-12)14(28)7-11(19(31)32)3-6-15(29)30/h1-2,4-5,9,11,23H,3,6-8H2,(H,29,30)(H,31,32)(H4,21,22,24,26,27)
InChIKeyLRFMLHUPQULXRR-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.33
Rot. Bonds10

About 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid

2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid (PubChem CID 15950455) has the molecular formula C20H21N7O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
PubChem CID15950455
Molecular FormulaC20H21N7O5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)CC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C20H21N7O5/c21-17-16-18(27-20(22)26-17)24-9-13(25-16)8-23-12-4-1-10(2-5-12)14(28)7-11(19(31)32)3-6-15(29)30/h1-2,4-5,9,11,23H,3,6-8H2,(H,29,30)(H,31,32)(H4,21,22,24,26,27)
InChIKeyLRFMLHUPQULXRR-UHFFFAOYSA-N
XLogP1.33
TPSA207.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 58102017
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid
CID 157390870
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
(2R)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]-6-methyl-5-oxoheptanoic acid
CID 158915180
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione
CID 69344084
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 167023354

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
The IUPAC name of 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid (CID 15950455) is 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid.
What is the SMILES notation for 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
The canonical SMILES for 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)CC(CCC(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
The InChIKey is LRFMLHUPQULXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5/c21-17-16-18(27-20(22)26-17)24-9-13(25-16)8-23-12-4-1-10(2-5-12)14(28)7-11(19(31)32)3-6-15(29)30/h1-2,4-5,9,11,23H,3,6-8H2,(H,29,30)(H,31,32)(H4,21,22,24,26,27).
What are the key properties of 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid has a molecular weight of 439.43 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid is sourced from PubChem (CID 15950455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).