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

C27H30ClFN6O — CID 24988668

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

(1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol (PubChem CID 24988668) has the molecular formula C27H30ClFN6O and a molecular weight of 509.03 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-[(1-methylcyclopentyl)amino]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-[(1-methylcyclopentyl)amino]ethanol
• PubChem CID: 24988668
• Molecular Formula: C27H30ClFN6O
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.22
• IUPAC Name: (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol
• SMILES: C[C@H](Nc1ncc(F)c(-c2cnc3c(Cl)cccn23)n1)c1ccc([C@H](O)CNC2(C)CCCC2)cc1
• InChI: InChI=1S/C27H30ClFN6O/c1-17(18-7-9-19(10-8-18)23(36)16-32-27(2)11-3-4-12-27)33-26-31-14-21(29)24(34-26)22-15-30-25-20(28)6-5-13-35(22)25/h5-10,13-15,17,23,32,36H,3-4,11-12,16H2,1-2H3,(H,31,33,34)/t17-,23+/m0/s1
• InChIKey: WDFFVPCBNDASOH-GAJHUEQPSA-N
• XLogP: 5.71
• TPSA: 87.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	5.71
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-[(1-methylcyclopentyl)amino]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-[(1-methylcyclopentyl)amino]ethanol (CID 24988668) is (1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]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-[(1-methylcyclopentyl)amino]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-[(1-methylcyclopentyl)amino]ethanol is C[C@H](Nc1ncc(F)c(-c2cnc3c(Cl)cccn23)n1)c1ccc([C@H](O)CNC2(C)CCCC2)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-[(1-methylcyclopentyl)amino]ethanol?

The InChIKey is WDFFVPCBNDASOH-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H30ClFN6O/c1-17(18-7-9-19(10-8-18)23(36)16-32-27(2)11-3-4-12-27)33-26-31-14-21(29)24(34-26)22-15-30-25-20(28)6-5-13-35(22)25/h5-10,13-15,17,23,32,36H,3-4,11-12,16H2,1-2H3,(H,31,33,34)/t17-,23+/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-[(1-methylcyclopentyl)amino]ethanol?

(1S)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol has a molecular weight of 509.03 g/mol, XLogP of 5.71, 8 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-[(1-methylcyclopentyl)amino]ethanol is sourced from PubChem (CID 24988668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).