2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine

C20H23ClFN5 — CID 122518647

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine (PubChem CID 122518647) has the molecular formula C20H23ClFN5 and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine
• PubChem CID: 122518647
• Molecular Formula: C20H23ClFN5
• Molecular Weight: 387.89 g/mol
• Exact Mass: 387.16
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine
• SMILES: C[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC(C)(C)C1
• InChI: InChI=1S/C20H23ClFN5/c1-11-4-13(7-20(2,3)6-11)26-19-16(22)10-25-18(27-19)15-9-24-17-14(15)5-12(21)8-23-17/h5,8-11,13H,4,6-7H2,1-3H3,(H,23,24)(H,25,26,27)/t11-,13+/m1/s1
• InChIKey: HKCLQYDBCWJUIR-YPMHNXCESA-N
• XLogP: 5.44
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.89
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine (CID 122518647) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine is C[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC(C)(C)C1.

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine?

The InChIKey is HKCLQYDBCWJUIR-YPMHNXCESA-N. The full InChI is InChI=1S/C20H23ClFN5/c1-11-4-13(7-20(2,3)6-11)26-19-16(22)10-25-18(27-19)15-9-24-17-14(15)5-12(21)8-23-17/h5,8-11,13H,4,6-7H2,1-3H3,(H,23,24)(H,25,26,27)/t11-,13+/m1/s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine has a molecular weight of 387.89 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 122518647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).