4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C28H31N7O4 — CID 175174459

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

4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 175174459) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 175174459
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: 4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-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)N4CCC(C5CNCCO5)CC4)c4c3OCCO4)nc(C3CC3)c12
• InChI: InChI=1S/C28H31N7O4/c29-13-18-14-31-26-22(18)23(17-1-2-17)33-28(34-26)32-20-4-3-19(24-25(20)39-12-11-38-24)27(36)35-8-5-16(6-9-35)21-15-30-7-10-37-21/h3-4,14,16-17,21,30H,1-2,5-12,15H2,(H2,31,32,33,34)
• InChIKey: NOADVBLPBSWIIQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 137.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 175174459) is 4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-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-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-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)N4CCC(C5CNCCO5)CC4)c4c3OCCO4)nc(C3CC3)c12.

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

The InChIKey is NOADVBLPBSWIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c29-13-18-14-31-26-22(18)23(17-1-2-17)33-28(34-26)32-20-4-3-19(24-25(20)39-12-11-38-24)27(36)35-8-5-16(6-9-35)21-15-30-7-10-37-21/h3-4,14,16-17,21,30H,1-2,5-12,15H2,(H2,31,32,33,34).

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

4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 529.60 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-2-[[8-(4-morpholin-2-ylpiperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 175174459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).