3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C47H44N16O2S — CID 157153181

About 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 157153181) has the molecular formula C47H44N16O2S and a molecular weight of 897.05 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• PubChem CID: 157153181
• Molecular Formula: C47H44N16O2S
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.36
• IUPAC Name: 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• SMILES: Cn1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21.N#CCC(C1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.S=C1Cc2cccnc2O1
• InChI: InChI=1S/C22H19N9O.C18H20N6.C7H5NOS/c23-6-3-18(14-5-9-30(11-14)22-29-17-2-1-7-25-21(17)32-22)31-12-15(10-28-31)19-16-4-8-24-20(16)27-13-26-19;1-23-9-7-15-17(20-12-21-18(15)23)14-10-22-24(11-14)16(6-8-19)13-4-2-3-5-13;10-6-4-5-2-1-3-8-7(5)9-6/h1-2,4,7-8,10,12-14,18H,3,5,9,11H2,(H,24,26,27);7,9-13,16H,2-6H2,1H3;1-3H,4H2
• InChIKey: ALMOASZGWLTZSM-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 219.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 157153181) is 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-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-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is Cn1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21.N#CCC(C1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.S=C1Cc2cccnc2O1.

What is the InChIKey of 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The InChIKey is ALMOASZGWLTZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N9O.C18H20N6.C7H5NOS/c23-6-3-18(14-5-9-30(11-14)22-29-17-2-1-7-25-21(17)32-22)31-12-15(10-28-31)19-16-4-8-24-20(16)27-13-26-19;1-23-9-7-15-17(20-12-21-18(15)23)14-10-22-24(11-14)16(6-8-19)13-4-2-3-5-13;10-6-4-5-2-1-3-8-7(5)9-6/h1-2,4,7-8,10,12-14,18H,3,5,9,11H2,(H,24,26,27);7,9-13,16H,2-6H2,1H3;1-3H,4H2.

What are the key properties of 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 897.05 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3H-furo[2,3-b]pyridine-2-thione;3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 157153181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).