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

C23H18N6O4 — CID 139207791

IUPAC2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid
SMILESN#Cc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33)
InChIKeyZVNRPTCYZJBJNB-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.18
Rot. Bonds6

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

2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid (PubChem CID 139207791) has the molecular formula C23H18N6O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid
PubChem CID139207791
Molecular FormulaC23H18N6O4
Molecular Weight442.44 g/mol
Exact Mass442.14
IUPAC Name2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid
SMILESN#Cc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33)
InChIKeyZVNRPTCYZJBJNB-UHFFFAOYSA-N
XLogP2.18
TPSA177.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid with MolForge

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Related Compounds

Pemetrexed
CID 135410875
Pemetrexed, (R)-
CID 135565230
2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo(2,3-D)pyrimidin-5-YL)-ethyl)-benzoylamino)-3-methyl-butyric acid
CID 135488889
N-{4-[(2-Amino-4-Hydroxy-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)methyl]benzoyl}-L-Glutamic Acid
CID 135427303
2-[[4-[2-(2-Amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135469568
Pemetrexed acid
CID 135405776
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid
CID 139207787
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
N-[4-(3-(2-amino-4-hydroxypyrrolo[2,3-d]pyrimidin-5-yl)prop-1-yl}benzoyl]-L-glutamic acid
CID 135545810
Pemetrexed monohydrate
CID 135565166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid (CID 139207791) is 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid is N#Cc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.
What is the InChIKey of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid?
The InChIKey is ZVNRPTCYZJBJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33).
What are the key properties of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid?
2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-cyanophenyl]acetic acid is sourced from PubChem (CID 139207791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).