(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid

C21H16N4O3 — CID 6549633

IUPAC(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)/t16-/m0/s1
InChIKeyBJJRLNGOOBKOPX-INIZCTEOSA-N
MW372.38 g/mol
LogP3.97
Rot. Bonds5

About (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 6549633) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID6549633
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)/t16-/m0/s1
InChIKeyBJJRLNGOOBKOPX-INIZCTEOSA-N
XLogP3.97
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid (CID 6549633) is (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12.
What is the InChIKey of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BJJRLNGOOBKOPX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 6549633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).