1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C28H32N8O3 — CID 121409257

About 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 121409257) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• PubChem CID: 121409257
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(COc2nc(C(=O)N3CCOC(C4CC4)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1
• InChI: InChI=1S/C28H32N8O3/c29-16-28(7-8-28)17-39-27-31-21(26(37)36-12-13-38-22(15-36)18-3-4-18)14-23(32-27)35-10-5-19(6-11-35)24-20-2-1-9-30-25(20)34-33-24/h1-2,9,14,18-19,22H,3-8,10-13,15,17H2,(H,30,33,34)
• InChIKey: ACRDJYJTZJQBRS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 121409257) is 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is N#CC1(COc2nc(C(=O)N3CCOC(C4CC4)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.

What is the InChIKey of 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The InChIKey is ACRDJYJTZJQBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c29-16-28(7-8-28)17-39-27-31-21(26(37)36-12-13-38-22(15-36)18-3-4-18)14-23(32-27)35-10-5-19(6-11-35)24-20-2-1-9-30-25(20)34-33-24/h1-2,9,14,18-19,22H,3-8,10-13,15,17H2,(H,30,33,34).

What are the key properties of 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 528.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-cyclopropylmorpholine-4-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121409257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).