3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile

C51H54N18O6 — CID 159152346

About 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile

3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile (PubChem CID 159152346) has the molecular formula C51H54N18O6 and a molecular weight of 1015.11 g/mol. Its IUPAC name is 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile
• PubChem CID: 159152346
• Molecular Formula: C51H54N18O6
• Molecular Weight: 1015.11 g/mol
• Exact Mass: 1014.45
• IUPAC Name: 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile
• SMILES: N#CCC(C1CC(O)C(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC(C1CCC(O)C1)n1[nH]cc(-c2ncnc3[nH]ccc23)c1=O.N#CCC(C1CCC(O)C1)n1cc(-c2[nH]c(=O)nc3[nH]ccc23)cn1
• InChI: InChI=1S/3C17H18N6O2/c18-3-1-13(10-5-14(24)15(25)6-10)23-8-11(7-22-23)16-12-2-4-19-17(12)21-9-20-16;18-5-3-14(10-1-2-12(24)7-10)23-9-11(8-20-23)15-13-4-6-19-16(13)22-17(25)21-15;18-5-3-14(10-1-2-11(24)7-10)23-17(25)13(8-22-23)15-12-4-6-19-16(12)21-9-20-15/h2,4,7-10,13-15,24-25H,1,5-6H2,(H,19,20,21);4,6,8-10,12,14,24H,1-3,7H2,(H2,19,21,22,25);4,6,8-11,14,22,24H,1-3,7H2,(H,19,20,21)
• InChIKey: RQFYVGBWVXWOAY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 370.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.11
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?

The IUPAC name of 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile (CID 159152346) is 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile.

What is the SMILES notation for 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?

The canonical SMILES for 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile is N#CCC(C1CC(O)C(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC(C1CCC(O)C1)n1[nH]cc(-c2ncnc3[nH]ccc23)c1=O.N#CCC(C1CCC(O)C1)n1cc(-c2[nH]c(=O)nc3[nH]ccc23)cn1.

What is the InChIKey of 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?

The InChIKey is RQFYVGBWVXWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H18N6O2/c18-3-1-13(10-5-14(24)15(25)6-10)23-8-11(7-22-23)16-12-2-4-19-17(12)21-9-20-16;18-5-3-14(10-1-2-12(24)7-10)23-9-11(8-20-23)15-13-4-6-19-16(13)22-17(25)21-15;18-5-3-14(10-1-2-11(24)7-10)23-17(25)13(8-22-23)15-12-4-6-19-16(12)21-9-20-15/h2,4,7-10,13-15,24-25H,1,5-6H2,(H,19,20,21);4,6,8-10,12,14,24H,1-3,7H2,(H2,19,21,22,25);4,6,8-11,14,22,24H,1-3,7H2,(H,19,20,21).

What are the key properties of 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?

3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile has a molecular weight of 1015.11 g/mol, XLogP of 4.87, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[4-(2-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-(3-hydroxycyclopentyl)-3-[3-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile is sourced from PubChem (CID 159152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).