2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen

C23H28ClFN6O — CID 161374382

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen (PubChem CID 161374382) has the molecular formula C23H28ClFN6O and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen
• PubChem CID: 161374382
• Molecular Formula: C23H28ClFN6O
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.20
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen
• SMILES: C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)c1cccc(O[C@H]2CCNC2)c1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H22ClFN6O.3H2/c1-13(14-3-2-4-16(7-14)32-17-5-6-26-10-17)30-23-20(25)12-29-22(31-23)19-11-28-21-18(19)8-15(24)9-27-21;;;/h2-4,7-9,11-13,17,26H,5-6,10H2,1H3,(H,27,28)(H,29,30,31);3*1H/t13-,17-;;;/m0.../s1
• InChIKey: VQWPBSFEMLYAOY-JQUZKBDFSA-N
• XLogP: 5.46
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen (CID 161374382) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen.

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

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen is C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)c1cccc(O[C@H]2CCNC2)c1.[H][H].[H][H].[H][H].

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

The InChIKey is VQWPBSFEMLYAOY-JQUZKBDFSA-N. The full InChI is InChI=1S/C23H22ClFN6O.3H2/c1-13(14-3-2-4-16(7-14)32-17-5-6-26-10-17)30-23-20(25)12-29-22(31-23)19-11-28-21-18(19)8-15(24)9-27-21;;;/h2-4,7-9,11-13,17,26H,5-6,10H2,1H3,(H,27,28)(H,29,30,31);3*1H/t13-,17-;;;/m0.../s1.

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen has a molecular weight of 458.97 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 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-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 161374382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).