2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

C28H40FN7O2 — CID 177265494

About 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (PubChem CID 177265494) has the molecular formula C28H40FN7O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
• PubChem CID: 177265494
• Molecular Formula: C28H40FN7O2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.32
• IUPAC Name: 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
• SMILES: CCCCN(CCO)c1nc(N)nc2cn(Cc3c(F)cc(C4=CCC(NC(C)C)CC4)cc3OC)nc12
• InChI: InChI=1S/C28H40FN7O2/c1-5-6-11-35(12-13-37)27-26-24(32-28(30)33-27)17-36(34-26)16-22-23(29)14-20(15-25(22)38-4)19-7-9-21(10-8-19)31-18(2)3/h7,14-15,17-18,21,31,37H,5-6,8-13,16H2,1-4H3,(H2,30,32)
• InChIKey: JNWIOKYCTFJRQO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

The IUPAC name of 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (CID 177265494) is 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.

What is the SMILES notation for 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

The canonical SMILES for 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is CCCCN(CCO)c1nc(N)nc2cn(Cc3c(F)cc(C4=CCC(NC(C)C)CC4)cc3OC)nc12.

What is the InChIKey of 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

The InChIKey is JNWIOKYCTFJRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN7O2/c1-5-6-11-35(12-13-37)27-26-24(32-28(30)33-27)17-36(34-26)16-22-23(29)14-20(15-25(22)38-4)19-7-9-21(10-8-19)31-18(2)3/h7,14-15,17-18,21,31,37H,5-6,8-13,16H2,1-4H3,(H2,30,32).

What are the key properties of 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol has a molecular weight of 525.67 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is sourced from PubChem (CID 177265494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).