2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid

C22H17N5O6 — CID 139207787

IUPAC2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)
InChIKeyUKZJDHHDTGYQBX-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.07
Rot. Bonds6

About 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid

2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid (PubChem CID 139207787) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid
PubChem CID139207787
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)
InChIKeyUKZJDHHDTGYQBX-UHFFFAOYSA-N
XLogP2.07
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

Pemetrexed acid
CID 135405776
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
CID 139207783
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid
CID 139207789
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid
CID 139207790
3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid
CID 139207792
[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid
CID 139207791
ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599506
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid
CID 139207781
[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid
CID 139207782
2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid
CID 139207784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid (CID 139207787) is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid is Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4C(=O)O)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid?
The InChIKey is UKZJDHHDTGYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid?
2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid has a molecular weight of 447.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]terephthalic acid is sourced from PubChem (CID 139207787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).