2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde

C28H35N9O2 — CID 87380320

About 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde

2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde (PubChem CID 87380320) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde
• PubChem CID: 87380320
• Molecular Formula: C28H35N9O2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.29
• IUPAC Name: 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(CCN3CCN(CC=O)CC3)cc2)cn1
• InChI: InChI=1S/C28H35N9O2/c29-27-30-19-22(20-31-27)25-24-6-8-37(26(24)33-28(32-25)36-14-17-39-18-15-36)23-3-1-21(2-4-23)5-7-34-9-11-35(12-10-34)13-16-38/h1-4,16,19-20H,5-15,17-18H2,(H2,29,30,31)
• InChIKey: QGKNDTXZZLJELD-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde (CID 87380320) is 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(CCN3CCN(CC=O)CC3)cc2)cn1.

What is the InChIKey of 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde?

The InChIKey is QGKNDTXZZLJELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c29-27-30-19-22(20-31-27)25-24-6-8-37(26(24)33-28(32-25)36-14-17-39-18-15-36)23-3-1-21(2-4-23)5-7-34-9-11-35(12-10-34)13-16-38/h1-4,16,19-20H,5-15,17-18H2,(H2,29,30,31).

What are the key properties of 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde?

2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde has a molecular weight of 529.65 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87380320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).