2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H39N11O2S — CID 178106619

About 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178106619) has the molecular formula C34H39N11O2S and a molecular weight of 665.83 g/mol. Its IUPAC name is 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178106619
• Molecular Formula: C34H39N11O2S
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.30
• IUPAC Name: 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC1c2cn[nH]c2OCCN1c1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C(C)C1CCCN1C
• InChI: InChI=1S/C34H39N11O2S/c1-18-22-16-37-41-33(22)46-14-13-44(18)31-23-17-38-45(19(2)24-8-6-12-43(24)3)32(23)40-30(39-31)27-20-7-4-10-34(28(20)47-42-27)11-5-9-25-26(34)21(15-35)29(36)48-25/h16-19,24H,4-14,36H2,1-3H3,(H,37,41)
• InChIKey: JQTXUTKWYJLOIF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 163.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178106619) is 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC1c2cn[nH]c2OCCN1c1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C(C)C1CCCN1C.

What is the InChIKey of 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is JQTXUTKWYJLOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N11O2S/c1-18-22-16-37-41-33(22)46-14-13-44(18)31-23-17-38-45(19(2)24-8-6-12-43(24)3)32(23)40-30(39-31)27-20-7-4-10-34(28(20)47-42-27)11-5-9-25-26(34)21(15-35)29(36)48-25/h16-19,24H,4-14,36H2,1-3H3,(H,37,41).

What are the key properties of 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 665.83 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178106619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).