(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid

C98H126N24O15Si3 — CID 158767330

About (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid

(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid (PubChem CID 158767330) has the molecular formula C98H126N24O15Si3 and a molecular weight of 1964.50 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid
• PubChem CID: 158767330
• Molecular Formula: C98H126N24O15Si3
• Molecular Weight: 1964.50 g/mol
• Exact Mass: 1962.91
• IUPAC Name: (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn([C@H](CC(=O)O)C4CCCC4)nc3N)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cn([C@H](CC(=O)O)C4CCCC4)nc3N3C(=O)CCC3=O)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cn([C@H](CC(=O)O)C4CCCC4)nc3N3C(=O)c4ccccc4C3=O)ncnc21.Nc1nn([C@H](CC(=O)O)C2CCCC2)cc1-c1ncnc2[nH]ccc12
• InChI: InChI=1S/C31H36N6O5Si.C27H36N6O5Si.C23H34N6O3Si.C17H20N6O2/c1-43(2,3)15-14-42-19-35-13-12-23-27(32-18-33-28(23)35)24-17-36(25(16-26(38)39)20-8-4-5-9-20)34-29(24)37-30(40)21-10-6-7-11-22(21)31(37)41;1-39(2,3)13-12-38-17-31-11-10-19-25(28-16-29-26(19)31)20-15-32(21(14-24(36)37)18-6-4-5-7-18)30-27(20)33-22(34)8-9-23(33)35;1-33(2,3)11-10-32-15-28-9-8-17-21(25-14-26-23(17)28)18-13-29(27-22(18)24)19(12-20(30)31)16-6-4-5-7-16;18-16-12(15-11-5-6-19-17(11)21-9-20-15)8-23(22-16)13(7-14(24)25)10-3-1-2-4-10/h6-7,10-13,17-18,20,25H,4-5,8-9,14-16,19H2,1-3H3,(H,38,39);10-11,15-16,18,21H,4-9,12-14,17H2,1-3H3,(H,36,37);8-9,13-14,16,19H,4-7,10-12,15H2,1-3H3,(H2,24,27)(H,30,31);5-6,8-10,13H,1-4,7H2,(H2,18,22)(H,24,25)(H,19,20,21)/t25-;21-;19-;13-/m1111/s1
• InChIKey: IPKQPCUXRXDHAW-TXZMWKRLSA-N
• XLogP: 17.09
• TPSA: 508.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1964.50
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

The IUPAC name of (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid (CID 158767330) is (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cn([C@H](CC(=O)O)C4CCCC4)nc3N)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cn([C@H](CC(=O)O)C4CCCC4)nc3N3C(=O)CCC3=O)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cn([C@H](CC(=O)O)C4CCCC4)nc3N3C(=O)c4ccccc4C3=O)ncnc21.Nc1nn([C@H](CC(=O)O)C2CCCC2)cc1-c1ncnc2[nH]ccc12.

What is the InChIKey of (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

The InChIKey is IPKQPCUXRXDHAW-TXZMWKRLSA-N. The full InChI is InChI=1S/C31H36N6O5Si.C27H36N6O5Si.C23H34N6O3Si.C17H20N6O2/c1-43(2,3)15-14-42-19-35-13-12-23-27(32-18-33-28(23)35)24-17-36(25(16-26(38)39)20-8-4-5-9-20)34-29(24)37-30(40)21-10-6-7-11-22(21)31(37)41;1-39(2,3)13-12-38-17-31-11-10-19-25(28-16-29-26(19)31)20-15-32(21(14-24(36)37)18-6-4-5-7-18)30-27(20)33-22(34)8-9-23(33)35;1-33(2,3)11-10-32-15-28-9-8-17-21(25-14-26-23(17)28)18-13-29(27-22(18)24)19(12-20(30)31)16-6-4-5-7-16;18-16-12(15-11-5-6-19-17(11)21-9-20-15)8-23(22-16)13(7-14(24)25)10-3-1-2-4-10/h6-7,10-13,17-18,20,25H,4-5,8-9,14-16,19H2,1-3H3,(H,38,39);10-11,15-16,18,21H,4-9,12-14,17H2,1-3H3,(H,36,37);8-9,13-14,16,19H,4-7,10-12,15H2,1-3H3,(H2,24,27)(H,30,31);5-6,8-10,13H,1-4,7H2,(H2,18,22)(H,24,25)(H,19,20,21)/t25-;21-;19-;13-/m1111/s1.

What are the key properties of (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 1964.50 g/mol, XLogP of 17.09, 37 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-[3-amino-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanoic acid;(3R)-3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid;(3R)-3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 158767330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).