5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C29H28FN7O2 — CID 118119789

About 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118119789) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 118119789
• Molecular Formula: C29H28FN7O2
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.23
• IUPAC Name: 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4cn(C[C@H]5CCCN5)c5ncnc(N)c45)cc3)c2)cn1
• InChI: InChI=1S/C29H28FN7O2/c1-18-33-12-19(13-34-18)16-38-24-9-21(30)10-25(11-24)39-23-6-4-20(5-7-23)26-15-37(14-22-3-2-8-32-22)29-27(26)28(31)35-17-36-29/h4-7,9-13,15,17,22,32H,2-3,8,14,16H2,1H3,(H2,31,35,36)/t22-/m1/s1
• InChIKey: LISKSDKDFGPIGP-JOCHJYFZSA-N
• XLogP: 5.04
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 118119789) is 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4cn(C[C@H]5CCCN5)c5ncnc(N)c45)cc3)c2)cn1.

What is the InChIKey of 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is LISKSDKDFGPIGP-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-18-33-12-19(13-34-18)16-38-24-9-21(30)10-25(11-24)39-23-6-4-20(5-7-23)26-15-37(14-22-3-2-8-32-22)29-27(26)28(31)35-17-36-29/h4-7,9-13,15,17,22,32H,2-3,8,14,16H2,1H3,(H2,31,35,36)/t22-/m1/s1.

What are the key properties of 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 525.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118119789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).