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

C21H18FN5O4S — CID 139846487

About 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

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 (PubChem CID 139846487) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 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]-2-(2-fluorophenyl)acetic acid.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139846487
• Molecular Formula: C21H18FN5O4S
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.11
• IUPAC Name: 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
• SMILES: CC(c1ccc(C(=O)NC(C(=O)O)c2ccccc2F)s1)c1c[nH]c2nc(N)[nH]c(=O)c12
• InChI: InChI=1S/C21H18FN5O4S/c1-9(11-8-24-17-15(11)19(29)27-21(23)26-17)13-6-7-14(32-13)18(28)25-16(20(30)31)10-4-2-3-5-12(10)22/h2-9,16H,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
• InChIKey: RNXJBVVSQLFMGU-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 153.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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]-2-(2-fluorophenyl)acetic 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]-2-(2-fluorophenyl)acetic acid (CID 139846487) is 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.

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]-2-(2-fluorophenyl)acetic 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]-2-(2-fluorophenyl)acetic acid is CC(c1ccc(C(=O)NC(C(=O)O)c2ccccc2F)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]-2-(2-fluorophenyl)acetic acid?

The InChIKey is RNXJBVVSQLFMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-9(11-8-24-17-15(11)19(29)27-21(23)26-17)13-6-7-14(32-13)18(28)25-16(20(30)31)10-4-2-3-5-12(10)22/h2-9,16H,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29).

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]-2-(2-fluorophenyl)acetic acid?

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 has a molecular weight of 455.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 6 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]-2-(2-fluorophenyl)acetic acid is sourced from PubChem (CID 139846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).