4-(cyclohexylamino)-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

C29H34N8O4 — CID 154648771

About 4-(cyclohexylamino)-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-(cyclohexylamino)-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 154648771) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-(cyclohexylamino)-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-(cyclohexylamino)-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: 154648771
• Molecular Formula: C29H34N8O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.27
• IUPAC Name: 4-(cyclohexylamino)-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(NC3CCCCC3)c12
• InChI: InChI=1S/C29H34N8O4/c30-14-18-15-31-26-23(18)27(32-19-4-2-1-3-5-19)35-29(34-26)33-22-7-6-21(24-25(22)41-13-12-40-24)28(38)37-10-8-36(9-11-37)20-16-39-17-20/h6-7,15,19-20H,1-5,8-13,16-17H2,(H3,31,32,33,34,35)
• InChIKey: UKCCRUNIQBHWRZ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 140.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-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-(cyclohexylamino)-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 154648771) is 4-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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(NC3CCCCC3)c12.

What is the InChIKey of 4-(cyclohexylamino)-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 UKCCRUNIQBHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4/c30-14-18-15-31-26-23(18)27(32-19-4-2-1-3-5-19)35-29(34-26)33-22-7-6-21(24-25(22)41-13-12-40-24)28(38)37-10-8-36(9-11-37)20-16-39-17-20/h6-7,15,19-20H,1-5,8-13,16-17H2,(H3,31,32,33,34,35).

What are the key properties of 4-(cyclohexylamino)-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-(cyclohexylamino)-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 558.64 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylamino)-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 154648771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).