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

C21H24ClFN6O — CID 90391923

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine (PubChem CID 90391923) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine
• PubChem CID: 90391923
• Molecular Formula: C21H24ClFN6O
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.17
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine
• SMILES: Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N[C@H]1CCCN(C[C@@H]2CCCO2)C1
• InChI: InChI=1S/C21H24ClFN6O/c22-13-7-16-17(9-25-19(16)24-8-13)20-26-10-18(23)21(28-20)27-14-3-1-5-29(11-14)12-15-4-2-6-30-15/h7-10,14-15H,1-6,11-12H2,(H,24,25)(H,26,27,28)/t14-,15-/m0/s1
• InChIKey: DYHNHLNQLCLHHW-GJZGRUSLSA-N
• XLogP: 3.87
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine (CID 90391923) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine.

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

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine is Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N[C@H]1CCCN(C[C@@H]2CCCO2)C1.

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

The InChIKey is DYHNHLNQLCLHHW-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c22-13-7-16-17(9-25-19(16)24-8-13)20-26-10-18(23)21(28-20)27-14-3-1-5-29(11-14)12-15-4-2-6-30-15/h7-10,14-15H,1-6,11-12H2,(H,24,25)(H,26,27,28)/t14-,15-/m0/s1.

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine has a molecular weight of 430.92 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 90391923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).