6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane

C33H39F2N9O2 — CID 178044618

About 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane

6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane (PubChem CID 178044618) has the molecular formula C33H39F2N9O2 and a molecular weight of 631.73 g/mol. Its IUPAC name is 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane
• PubChem CID: 178044618
• Molecular Formula: C33H39F2N9O2
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.32
• IUPAC Name: 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane
• SMILES: CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(OCC4CCCN4C)c4cn[nH]c4n3)noc21.FC1(F)CC2(CCN2)C1
• InChI: InChI=1S/C27H30N8O2.C6H9F2N/c1-3-15-9-10-21(29)19(12-28)22(15)17-7-4-8-18-23(34-37-24(17)18)26-31-25-20(13-30-33-25)27(32-26)36-14-16-6-5-11-35(16)2;7-6(8)3-5(4-6)1-2-9-5/h9-10,13,16-17H,3-8,11,14,29H2,1-2H3,(H,30,31,32,33);9H,1-4H2
• InChIKey: UGNVILGMLKMHRD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 154.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane?

The IUPAC name of 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane (CID 178044618) is 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane.

What is the SMILES notation for 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane?

The canonical SMILES for 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane is CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(OCC4CCCN4C)c4cn[nH]c4n3)noc21.FC1(F)CC2(CCN2)C1.

What is the InChIKey of 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane?

The InChIKey is UGNVILGMLKMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2.C6H9F2N/c1-3-15-9-10-21(29)19(12-28)22(15)17-7-4-8-18-23(34-37-24(17)18)26-31-25-20(13-30-33-25)27(32-26)36-14-16-6-5-11-35(16)2;7-6(8)3-5(4-6)1-2-9-5/h9-10,13,16-17H,3-8,11,14,29H2,1-2H3,(H,30,31,32,33);9H,1-4H2.

What are the key properties of 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane?

6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane has a molecular weight of 631.73 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-ethyl-2-[3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]benzonitrile;6,6-difluoro-1-azaspiro[3.3]heptane is sourced from PubChem (CID 178044618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).