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

C29H30FN9O2 — CID 90739175

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

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 90739175) has the molecular formula C29H30FN9O2 and a molecular weight of 555.62 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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide
• PubChem CID: 90739175
• Molecular Formula: C29H30FN9O2
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.25
• IUPAC Name: 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(2-pyridin-3-ylethyl)benzamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)NCCc3cccnc3)cc2CF)cn1
• InChI: InChI=1S/C29H30FN9O2/c30-15-21-14-20(27(40)33-8-5-19-2-1-7-32-16-19)3-4-24(21)39-9-6-23-25(22-17-34-28(31)35-18-22)36-29(37-26(23)39)38-10-12-41-13-11-38/h1-4,7,14,16-18H,5-6,8-13,15H2,(H,33,40)(H2,31,34,35)
• InChIKey: OMRFJLXNJSDTGB-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 135.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	2.88
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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide (CID 90739175) is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)NCCc3cccnc3)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-(2-pyridin-3-ylethyl)benzamide?

The InChIKey is OMRFJLXNJSDTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O2/c30-15-21-14-20(27(40)33-8-5-19-2-1-7-32-16-19)3-4-24(21)39-9-6-23-25(22-17-34-28(31)35-18-22)36-29(37-26(23)39)38-10-12-41-13-11-38/h1-4,7,14,16-18H,5-6,8-13,15H2,(H,33,40)(H2,31,34,35).

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-(2-pyridin-3-ylethyl)benzamide?

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 555.62 g/mol, XLogP of 2.88, 8 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-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 90739175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).