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

C23H23N7O5 — CID 154648748

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

2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 154648748) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 154648748
• Molecular Formula: C23H23N7O5
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.18
• IUPAC Name: 2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c[nH]c2nc(Nc3ccc(C(=O)N4CCOCC4)c4c3OCCO4)nc(NC3COC3)c12
• InChI: InChI=1S/C23H23N7O5/c24-9-13-10-25-20-17(13)21(26-14-11-33-12-14)29-23(28-20)27-16-2-1-15(18-19(16)35-8-7-34-18)22(31)30-3-5-32-6-4-30/h1-2,10,14H,3-8,11-12H2,(H3,25,26,27,28,29)
• InChIKey: WWSOYIGTICNOAP-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 146.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 154648748) is 2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2nc(Nc3ccc(C(=O)N4CCOCC4)c4c3OCCO4)nc(NC3COC3)c12.

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

The InChIKey is WWSOYIGTICNOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O5/c24-9-13-10-25-20-17(13)21(26-14-11-33-12-14)29-23(28-20)27-16-2-1-15(18-19(16)35-8-7-34-18)22(31)30-3-5-32-6-4-30/h1-2,10,14H,3-8,11-12H2,(H3,25,26,27,28,29).

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

2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 477.48 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154648748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).