4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C28H32N8O5 — CID 154648673

About 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 154648673) has the molecular formula C28H32N8O5 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 154648673
• Molecular Formula: C28H32N8O5
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.25
• IUPAC Name: 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c[nH]c2nc(Nc3ccc(C(=O)N4CCN(C5COC5)CC4)c4c3OCCO4)nc(NC3CCOCC3)c12
• InChI: InChI=1S/C28H32N8O5/c29-13-17-14-30-25-22(17)26(31-18-3-9-38-10-4-18)34-28(33-25)32-21-2-1-20(23-24(21)41-12-11-40-23)27(37)36-7-5-35(6-8-36)19-15-39-16-19/h1-2,14,18-19H,3-12,15-16H2,(H3,30,31,32,33,34)
• InChIKey: SYFZXXOQHKZHQB-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 149.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 154648673) is 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2nc(Nc3ccc(C(=O)N4CCN(C5COC5)CC4)c4c3OCCO4)nc(NC3CCOCC3)c12.

What is the InChIKey of 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is SYFZXXOQHKZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O5/c29-13-17-14-30-25-22(17)26(31-18-3-9-38-10-4-18)34-28(33-25)32-21-2-1-20(23-24(21)41-12-11-40-23)27(37)36-7-5-35(6-8-36)19-15-39-16-19/h1-2,14,18-19H,3-12,15-16H2,(H3,30,31,32,33,34).

What are the key properties of 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 560.62 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154648673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).