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

C25H28ClFN6O — CID 24989030

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

(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol (PubChem CID 24989030) has the molecular formula C25H28ClFN6O and a molecular weight of 482.99 g/mol. Its IUPAC name is (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol.

Molecular Properties

• Compound Name: (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol
• PubChem CID: 24989030
• Molecular Formula: C25H28ClFN6O
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.20
• IUPAC Name: (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol
• SMILES: C[C@H](Nc1ncc(F)c(-c2cnc3c(Cl)cccn23)n1)c1ccc([C@H](O)CNC(C)(C)C)cc1
• InChI: InChI=1S/C25H28ClFN6O/c1-15(16-7-9-17(10-8-16)21(34)14-30-25(2,3)4)31-24-29-12-19(27)22(32-24)20-13-28-23-18(26)6-5-11-33(20)23/h5-13,15,21,30,34H,14H2,1-4H3,(H,29,31,32)/t15-,21+/m0/s1
• InChIKey: QAYHYVFNZATMAS-YCRPNKLZSA-N
• XLogP: 5.18
• TPSA: 87.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol (CID 24989030) is (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol.

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

The canonical SMILES for (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol is C[C@H](Nc1ncc(F)c(-c2cnc3c(Cl)cccn23)n1)c1ccc([C@H](O)CNC(C)(C)C)cc1.

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

The InChIKey is QAYHYVFNZATMAS-YCRPNKLZSA-N. The full InChI is InChI=1S/C25H28ClFN6O/c1-15(16-7-9-17(10-8-16)21(34)14-30-25(2,3)4)31-24-29-12-19(27)22(32-24)20-13-28-23-18(26)6-5-11-33(20)23/h5-13,15,21,30,34H,14H2,1-4H3,(H,29,31,32)/t15-,21+/m0/s1.

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

(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol has a molecular weight of 482.99 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol is sourced from PubChem (CID 24989030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).