2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde

C29H29FN8O3 — CID 145192640

About 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde

2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde (PubChem CID 145192640) has the molecular formula C29H29FN8O3 and a molecular weight of 556.60 g/mol. Its IUPAC name is 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde
• PubChem CID: 145192640
• Molecular Formula: C29H29FN8O3
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde
• SMILES: [H]/N=C(\c1ccc(Oc2cc(F)cc(OCc3cnc(C)nc3)c2)cc1)c1c(N)ncnc1NCC1CCCN1C=O
• InChI: InChI=1S/C29H29FN8O3/c1-18-33-12-19(13-34-18)15-40-24-9-21(30)10-25(11-24)41-23-6-4-20(5-7-23)27(31)26-28(32)36-16-37-29(26)35-14-22-3-2-8-38(22)17-39/h4-7,9-13,16-17,22,31H,2-3,8,14-15H2,1H3,(H3,32,35,36,37)/b31-27+
• InChIKey: VXDBBBGTIZYTEJ-TVKQRKNISA-N
• XLogP: 4.12
• TPSA: 152.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde (CID 145192640) is 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde is [H]/N=C(\c1ccc(Oc2cc(F)cc(OCc3cnc(C)nc3)c2)cc1)c1c(N)ncnc1NCC1CCCN1C=O.

What is the InChIKey of 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde?

The InChIKey is VXDBBBGTIZYTEJ-TVKQRKNISA-N. The full InChI is InChI=1S/C29H29FN8O3/c1-18-33-12-19(13-34-18)15-40-24-9-21(30)10-25(11-24)41-23-6-4-20(5-7-23)27(31)26-28(32)36-16-37-29(26)35-14-22-3-2-8-38(22)17-39/h4-7,9-13,16-17,22,31H,2-3,8,14-15H2,1H3,(H3,32,35,36,37)/b31-27+.

What are the key properties of 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde?

2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde has a molecular weight of 556.60 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[6-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 145192640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).