N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide

C23H27ClFN7O2 — CID 118708557

About N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide

N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide (PubChem CID 118708557) has the molecular formula C23H27ClFN7O2 and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide
• PubChem CID: 118708557
• Molecular Formula: C23H27ClFN7O2
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.19
• IUPAC Name: N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide
• SMILES: O=C(CN1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C23H27ClFN7O2/c24-14-8-17-18(11-27-21(17)26-10-14)22-28-12-19(25)23(31-22)30-16-3-1-2-15(9-16)29-20(33)13-32-4-6-34-7-5-32/h8,10-12,15-16H,1-7,9,13H2,(H,26,27)(H,29,33)(H,28,30,31)/t15-,16+/m1/s1
• InChIKey: BCFLFRBCKLTLPY-CVEARBPZSA-N
• XLogP: 2.98
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide (CID 118708557) is N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide?

The InChIKey is BCFLFRBCKLTLPY-CVEARBPZSA-N. The full InChI is InChI=1S/C23H27ClFN7O2/c24-14-8-17-18(11-27-21(17)26-10-14)22-28-12-19(25)23(31-22)30-16-3-1-2-15(9-16)29-20(33)13-32-4-6-34-7-5-32/h8,10-12,15-16H,1-7,9,13H2,(H,26,27)(H,29,33)(H,28,30,31)/t15-,16+/m1/s1.

What are the key properties of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide?

N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide has a molecular weight of 487.97 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 118708557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).