5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

C24H30ClFN6O3 — CID 77409829

About 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 77409829) has the molecular formula C24H30ClFN6O3 and a molecular weight of 504.99 g/mol. Its IUPAC name is 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 77409829
• Molecular Formula: C24H30ClFN6O3
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.21
• IUPAC Name: 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(=O)O)CC(=O)N1CCCC(CNC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1
• InChI: InChI=1S/C24H30ClFN6O3/c1-24(2,8-20(34)35)7-19(33)32-5-3-4-14(13-32)9-27-23-18(26)12-30-22(31-23)17-11-29-21-16(17)6-15(25)10-28-21/h6,10-11,14,27H,3-5,7-9,12-13H2,1-2H3,(H,28,29)(H,30,31)(H,34,35)
• InChIKey: XIAUQSWDEDOKAN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 122.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 77409829) is 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCCC(CNC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1.

What is the InChIKey of 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is XIAUQSWDEDOKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN6O3/c1-24(2,8-20(34)35)7-19(33)32-5-3-4-14(13-32)9-27-23-18(26)12-30-22(31-23)17-11-29-21-16(17)6-15(25)10-28-21/h6,10-11,14,27H,3-5,7-9,12-13H2,1-2H3,(H,28,29)(H,30,31)(H,34,35).

What are the key properties of 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?

5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 504.99 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 77409829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).