(3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol

C27H32FN7O2 — CID 166550000

About (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol

(3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol (PubChem CID 166550000) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol
• PubChem CID: 166550000
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol
• SMILES: CC(C)c1ccc(OCCn2ccnc2)c2cnc(Nc3ccnc(N4CC[C@](C)(O)[C@H](F)C4)n3)cc12
• InChI: InChI=1S/C27H32FN7O2/c1-18(2)19-4-5-22(37-13-12-34-11-9-29-17-34)21-15-31-25(14-20(19)21)32-24-6-8-30-26(33-24)35-10-7-27(3,36)23(28)16-35/h4-6,8-9,11,14-15,17-18,23,36H,7,10,12-13,16H2,1-3H3,(H,30,31,32,33)/t23-,27+/m1/s1
• InChIKey: NEXVANBHVOWPML-KCWPFWIISA-N
• XLogP: 4.47
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

The IUPAC name of (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol (CID 166550000) is (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol.

What is the SMILES notation for (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

The canonical SMILES for (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol is CC(C)c1ccc(OCCn2ccnc2)c2cnc(Nc3ccnc(N4CC[C@](C)(O)[C@H](F)C4)n3)cc12.

What is the InChIKey of (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

The InChIKey is NEXVANBHVOWPML-KCWPFWIISA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-18(2)19-4-5-22(37-13-12-34-11-9-29-17-34)21-15-31-25(14-20(19)21)32-24-6-8-30-26(33-24)35-10-7-27(3,36)23(28)16-35/h4-6,8-9,11,14-15,17-18,23,36H,7,10,12-13,16H2,1-3H3,(H,30,31,32,33)/t23-,27+/m1/s1.

What are the key properties of (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

(3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol has a molecular weight of 505.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 166550000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).