4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H14ClF3N8 — CID 159429783

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159429783) has the molecular formula C21H14ClF3N8 and a molecular weight of 470.85 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 159429783
• Molecular Formula: C21H14ClF3N8
• Molecular Weight: 470.85 g/mol
• Exact Mass: 470.10
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Clc1ncnc2[nH]ccc12.FC(F)(F)C1=NCc2ccc(Nc3ncnc4[nH]ccc34)cc21
• InChI: InChI=1S/C15H10F3N5.C6H4ClN3/c16-15(17,18)12-11-5-9(2-1-8(11)6-20-12)23-14-10-3-4-19-13(10)21-7-22-14;7-5-4-1-2-8-6(4)10-3-9-5/h1-5,7H,6H2,(H2,19,21,22,23);1-3H,(H,8,9,10)
• InChIKey: LQVMFFXGTNISKY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 107.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.85
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 159429783) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1ncnc2[nH]ccc12.FC(F)(F)C1=NCc2ccc(Nc3ncnc4[nH]ccc34)cc21.

What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is LQVMFFXGTNISKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5.C6H4ClN3/c16-15(17,18)12-11-5-9(2-1-8(11)6-20-12)23-14-10-3-4-19-13(10)21-7-22-14;7-5-4-1-2-8-6(4)10-3-9-5/h1-5,7H,6H2,(H2,19,21,22,23);1-3H,(H,8,9,10).

What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 470.85 g/mol, XLogP of 5.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159429783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).