2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile

C44H43Cl3N14O3 — CID 157330000

About 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile

2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile (PubChem CID 157330000) has the molecular formula C44H43Cl3N14O3 and a molecular weight of 922.28 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile
• PubChem CID: 157330000
• Molecular Formula: C44H43Cl3N14O3
• Molecular Weight: 922.28 g/mol
• Exact Mass: 920.27
• IUPAC Name: 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile
• SMILES: CC(C)(C#N)n1ccc2c(NCc3ccco3)nc(Cl)nc21.CNCCn1ccc2c(CCc3ccco3)nc(Cl)nc21.C[C@@H](C#N)n1ccc2c(NCc3ccco3)nc(Cl)nc21
• InChI: InChI=1S/C15H14ClN5O.C15H17ClN4O.C14H12ClN5O/c1-15(2,9-17)21-6-5-11-12(19-14(16)20-13(11)21)18-8-10-4-3-7-22-10;1-17-7-9-20-8-6-12-13(18-15(16)19-14(12)20)5-4-11-3-2-10-21-11;1-9(7-16)20-5-4-11-12(18-14(15)19-13(11)20)17-8-10-3-2-6-21-10/h3-7H,8H2,1-2H3,(H,18,19,20);2-3,6,8,10,17H,4-5,7,9H2,1H3;2-6,9H,8H2,1H3,(H,17,18,19)/t;;9-/m..0/s1
• InChIKey: BFEFVXPDFBMYOG-ASBJOMSESA-N
• XLogP: 9.61
• TPSA: 215.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.28
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile?

The IUPAC name of 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile (CID 157330000) is 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile.

What is the SMILES notation for 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile?

The canonical SMILES for 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile is CC(C)(C#N)n1ccc2c(NCc3ccco3)nc(Cl)nc21.CNCCn1ccc2c(CCc3ccco3)nc(Cl)nc21.C[C@@H](C#N)n1ccc2c(NCc3ccco3)nc(Cl)nc21.

What is the InChIKey of 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile?

The InChIKey is BFEFVXPDFBMYOG-ASBJOMSESA-N. The full InChI is InChI=1S/C15H14ClN5O.C15H17ClN4O.C14H12ClN5O/c1-15(2,9-17)21-6-5-11-12(19-14(16)20-13(11)21)18-8-10-4-3-7-22-10;1-17-7-9-20-8-6-12-13(18-15(16)19-14(12)20)5-4-11-3-2-10-21-11;1-9(7-16)20-5-4-11-12(18-14(15)19-13(11)20)17-8-10-3-2-6-21-10/h3-7H,8H2,1-2H3,(H,18,19,20);2-3,6,8,10,17H,4-5,7,9H2,1H3;2-6,9H,8H2,1H3,(H,17,18,19)/t;;9-/m..0/s1.

What are the key properties of 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile?

2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile has a molecular weight of 922.28 g/mol, XLogP of 9.61, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[2-(furan-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylethanamine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropanenitrile;(2S)-2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanenitrile is sourced from PubChem (CID 157330000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).