(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C₁₄H₁₆ClFN₄O₃ — CID 155742715

About (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 155742715) has the molecular formula C₁₄H₁₆ClFN₄O₃ and a molecular weight of 342.76 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 155742715
• Molecular Formula: C₁₄H₁₆ClFN₄O₃
• Molecular Weight: 342.76 g/mol
• Exact Mass: 342.09
• IUPAC Name: (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
• SMILES: OC[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C14H16ClFN4O3/c15-14-18-11(17-6-1-2-6)7-3-4-20(12(7)19-14)13-9(16)10(22)8(5-21)23-13/h3-4,6,8-10,13,21-22H,1-2,5H2,(H,17,18,19)/t8-,9+,10-,13-/m1/s1
• InChIKey: LMYBALJBEMROQZ-BSTOTGJRSA-N
• XLogP: 1.25
• TPSA: 92.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.76
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 155742715) is (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is LMYBALJBEMROQZ-BSTOTGJRSA-N. The full InChI is InChI=1S/C14H16ClFN4O3/c15-14-18-11(17-6-1-2-6)7-3-4-20(12(7)19-14)13-9(16)10(22)8(5-21)23-13/h3-4,6,8-10,13,21-22H,1-2,5H2,(H,17,18,19)/t8-,9+,10-,13-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?

(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 342.76 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 155742715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155742715 — identifiers, structure, computed properties (public domain)

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