3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C48H56ClN19OSi — CID 87167747

About 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 87167747) has the molecular formula C48H56ClN19OSi and a molecular weight of 978.65 g/mol. Its IUPAC name is 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• PubChem CID: 87167747
• Molecular Formula: C48H56ClN19OSi
• Molecular Weight: 978.65 g/mol
• Exact Mass: 977.44
• IUPAC Name: 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• SMILES: CN(C)c1ccnc(N2CCC(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5nccc(Cl)n5)C4)c3)ncnc21
• InChI: InChI=1S/C26H32ClN9OSi.C22H24N10/c1-38(2,3)13-12-37-18-35-11-7-21-24(30-17-31-25(21)35)20-14-32-36(16-20)22(4-8-28)19-6-10-34(15-19)26-29-9-5-23(27)33-26;1-30(2)19-5-9-25-22(29-19)31-10-6-15(12-31)18(3-7-23)32-13-16(11-28-32)20-17-4-8-24-21(17)27-14-26-20/h5,7,9,11,14,16-17,19,22H,4,6,10,12-13,15,18H2,1-3H3;4-5,8-9,11,13-15,18H,3,6,10,12H2,1-2H3,(H,24,26,27)
• InChIKey: VMWLUUYHOBAXAQ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 226.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.65
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 87167747) is 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is CN(C)c1ccnc(N2CCC(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5nccc(Cl)n5)C4)c3)ncnc21.

What is the InChIKey of 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The InChIKey is VMWLUUYHOBAXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN9OSi.C22H24N10/c1-38(2,3)13-12-37-18-35-11-7-21-24(30-17-31-25(21)35)20-14-32-36(16-20)22(4-8-28)19-6-10-34(15-19)26-29-9-5-23(27)33-26;1-30(2)19-5-9-25-22(29-19)31-10-6-15(12-31)18(3-7-23)32-13-16(11-28-32)20-17-4-8-24-21(17)27-14-26-20/h5,7,9,11,14,16-17,19,22H,4,6,10,12-13,15,18H2,1-3H3;4-5,8-9,11,13-15,18H,3,6,10,12H2,1-2H3,(H,24,26,27).

What are the key properties of 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 978.65 g/mol, XLogP of 7.69, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 87167747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).