4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile

C₆₈H₈₈B₂Cl₂N₁₈O₆ — CID 158031542

About 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile

4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile (PubChem CID 158031542) has the molecular formula C₆₈H₈₈B₂Cl₂N₁₈O₆ and a molecular weight of 1346.10 g/mol. Its IUPAC name is 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
• PubChem CID: 158031542
• Molecular Formula: C₆₈H₈₈B₂Cl₂N₁₈O₆
• Molecular Weight: 1346.10 g/mol
• Exact Mass: 1344.67
• IUPAC Name: 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
• SMILES: CC1(C)OB(c2cnn([C@@H](CC#N)C3CCCC3)c2)OC1(C)C.CC1(C)OB(c2cnn([C@H](CC#N)C3CCCC3)c2)OC1(C)C.CCOC(OCC)n1ccc2c(Cl)ncnc21.Clc1ncnc2[nH]ccc12.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/2C17H26BN3O2.C17H18N6.C11H14ClN3O2.C6H4ClN3/c2*1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)15(9-10-19)13-7-5-6-8-13;18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-3-16-11(17-4-2)15-6-5-8-9(12)13-7-14-10(8)15;7-5-4-1-2-8-6(4)10-3-9-5/h2*11-13,15H,5-9H2,1-4H3;6,8-12,15H,1-5H2,(H,19,20,21);5-7,11H,3-4H2,1-2H3;1-3H,(H,8,9,10)/t3*15-;;/m101../s1
• InChIKey: FHFVKGLCURWHHI-FEQJLCNOSA-N
• XLogP: 13.35
• TPSA: 294.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.10
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile?

The IUPAC name of 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile (CID 158031542) is 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile?

The canonical SMILES for 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile is CC1(C)OB(c2cnn([C@@H](CC#N)C3CCCC3)c2)OC1(C)C.CC1(C)OB(c2cnn([C@H](CC#N)C3CCCC3)c2)OC1(C)C.CCOC(OCC)n1ccc2c(Cl)ncnc21.Clc1ncnc2[nH]ccc12.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile?

The InChIKey is FHFVKGLCURWHHI-FEQJLCNOSA-N. The full InChI is InChI=1S/2C17H26BN3O2.C17H18N6.C11H14ClN3O2.C6H4ClN3/c2*1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)15(9-10-19)13-7-5-6-8-13;18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-3-16-11(17-4-2)15-6-5-8-9(12)13-7-14-10(8)15;7-5-4-1-2-8-6(4)10-3-9-5/h2*11-13,15H,5-9H2,1-4H3;6,8-12,15H,1-5H2,(H,19,20,21);5-7,11H,3-4H2,1-2H3;1-3H,(H,8,9,10)/t3*15-;;/m101../s1.

What are the key properties of 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile?

4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 1346.10 g/mol, XLogP of 13.35, 17 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 158031542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158031542 — identifiers, structure, computed properties (public domain)

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