2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid

C19H21N5O6S — CID 139846391

IUPAC2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid
SMILESCC(c1ccc(C(=O)NC(CCCC(=O)O)C(=O)O)s1)c1c[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C19H21N5O6S/c1-8(9-7-21-15-14(9)17(28)24-19(20)23-15)11-5-6-12(31-11)16(27)22-10(18(29)30)3-2-4-13(25)26/h5-8,10H,2-4H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)
InChIKeyWFAYUTVFIRQFAA-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.48
Rot. Bonds9

About 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid

2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid (PubChem CID 139846391) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid.

Molecular Properties

Compound Name2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid
PubChem CID139846391
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid
SMILESCC(c1ccc(C(=O)NC(CCCC(=O)O)C(=O)O)s1)c1c[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C19H21N5O6S/c1-8(9-7-21-15-14(9)17(28)24-19(20)23-15)11-5-6-12(31-11)16(27)22-10(18(29)30)3-2-4-13(25)26/h5-8,10H,2-4H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)
InChIKeyWFAYUTVFIRQFAA-UHFFFAOYSA-N
XLogP1.48
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid
CID 139846431
2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-2-(2-fluorophenyl)acetic acid
CID 139846487
(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 139846365
(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 139643320
(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid
CID 137169910
(2R)-2-[(5-ethylthiophene-2-carbonyl)amino]hexanedioic acid
CID 107831637
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
D-Pemetrexed Hydrate
CID 137190285
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 167287835
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135877968
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid?
The IUPAC name of 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid (CID 139846391) is 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid.
What is the SMILES notation for 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid?
The canonical SMILES for 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid is CC(c1ccc(C(=O)NC(CCCC(=O)O)C(=O)O)s1)c1c[nH]c2nc(N)[nH]c(=O)c12.
What is the InChIKey of 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid?
The InChIKey is WFAYUTVFIRQFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-8(9-7-21-15-14(9)17(28)24-19(20)23-15)11-5-6-12(31-11)16(27)22-10(18(29)30)3-2-4-13(25)26/h5-8,10H,2-4H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28).
What are the key properties of 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid?
2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid has a molecular weight of 447.47 g/mol, XLogP of 1.48, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]hexanedioic acid is sourced from PubChem (CID 139846391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).