(1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol

C26H30ClFN6O — CID 24988669

About (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol

(1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol (PubChem CID 24988669) has the molecular formula C26H30ClFN6O and a molecular weight of 497.02 g/mol. Its IUPAC name is (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol.

Molecular Properties

• Compound Name: (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol
• PubChem CID: 24988669
• Molecular Formula: C26H30ClFN6O
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.22
• IUPAC Name: (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol
• SMILES: CCC(C)(C)NC[C@@H](O)c1ccc([C@H](C)Nc2ncc(F)c(-c3cnc4c(Cl)cccn34)n2)cc1
• InChI: InChI=1S/C26H30ClFN6O/c1-5-26(3,4)31-15-22(35)18-10-8-17(9-11-18)16(2)32-25-30-13-20(28)23(33-25)21-14-29-24-19(27)7-6-12-34(21)24/h6-14,16,22,31,35H,5,15H2,1-4H3,(H,30,32,33)/t16-,22+/m0/s1
• InChIKey: IPSRUHHSCPGXSC-KSFYIVLOSA-N
• XLogP: 5.57
• TPSA: 87.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol?

The IUPAC name of (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol (CID 24988669) is (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol.

What is the SMILES notation for (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol?

The canonical SMILES for (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol is CCC(C)(C)NC[C@@H](O)c1ccc([C@H](C)Nc2ncc(F)c(-c3cnc4c(Cl)cccn34)n2)cc1.

What is the InChIKey of (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol?

The InChIKey is IPSRUHHSCPGXSC-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H30ClFN6O/c1-5-26(3,4)31-15-22(35)18-10-8-17(9-11-18)16(2)32-25-30-13-20(28)23(33-25)21-14-29-24-19(27)7-6-12-34(21)24/h6-14,16,22,31,35H,5,15H2,1-4H3,(H,30,32,33)/t16-,22+/m0/s1.

What are the key properties of (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol?

(1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol has a molecular weight of 497.02 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-(2-methylbutan-2-ylamino)ethanol is sourced from PubChem (CID 24988669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).