[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone

C24H28ClFN6O — CID 67285493

About [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone

[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone (PubChem CID 67285493) has the molecular formula C24H28ClFN6O and a molecular weight of 470.98 g/mol. Its IUPAC name is [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

• Compound Name: [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
• PubChem CID: 67285493
• Molecular Formula: C24H28ClFN6O
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.20
• IUPAC Name: [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
• SMILES: O=C(C1CCCCC1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C24H28ClFN6O/c25-17-9-18-19(12-29-21(18)28-11-17)22-30-13-20(26)23(31-22)27-10-15-5-4-8-32(14-15)24(33)16-6-2-1-3-7-16/h9,11-13,15-16H,1-8,10,14H2,(H,28,29)(H,27,30,31)/t15-/m1/s1
• InChIKey: KTZZSGRHTRHTCP-OAHLLOKOSA-N
• XLogP: 5.04
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone?

The IUPAC name of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone (CID 67285493) is [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone.

What is the SMILES notation for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone?

The canonical SMILES for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone?

The InChIKey is KTZZSGRHTRHTCP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28ClFN6O/c25-17-9-18-19(12-29-21(18)28-11-17)22-30-13-20(26)23(31-22)27-10-15-5-4-8-32(14-15)24(33)16-6-2-1-3-7-16/h9,11-13,15-16H,1-8,10,14H2,(H,28,29)(H,27,30,31)/t15-/m1/s1.

What are the key properties of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone?

[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone has a molecular weight of 470.98 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 67285493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).