4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide

C28H28FN9O2 — CID 91532821

About 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 91532821) has the molecular formula C28H28FN9O2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 91532821
• Molecular Formula: C28H28FN9O2
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.23
• IUPAC Name: 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)NCc3cccnc3)cc2CF)cn1
• InChI: InChI=1S/C28H28FN9O2/c29-13-20-12-19(26(39)32-15-18-2-1-6-31-14-18)3-4-23(20)38-7-5-22-24(21-16-33-27(30)34-17-21)35-28(36-25(22)38)37-8-10-40-11-9-37/h1-4,6,12,14,16-17H,5,7-11,13,15H2,(H,32,39)(H2,30,33,34)
• InChIKey: WEGHQRHYGWJHGX-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 135.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide (CID 91532821) is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)NCc3cccnc3)cc2CF)cn1.

What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is WEGHQRHYGWJHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O2/c29-13-20-12-19(26(39)32-15-18-2-1-6-31-14-18)3-4-23(20)38-7-5-22-24(21-16-33-27(30)34-17-21)35-28(36-25(22)38)37-8-10-40-11-9-37/h1-4,6,12,14,16-17H,5,7-11,13,15H2,(H,32,39)(H2,30,33,34).

What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide?

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 541.59 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 91532821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).