(7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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

C30H35F2N9OS — CID 178107500

About (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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

(7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 178107500) has the molecular formula C30H35F2N9OS and a molecular weight of 607.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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: (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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: 178107500
• Molecular Formula: C30H35F2N9OS
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.27
• IUPAC Name: (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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: C[C@@H]([C@@H]1CCCN1C)n1ncc2c(N(C)CC(F)F)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C30H35F2N9OS/c1-16(20-8-6-12-39(20)2)41-29-19(14-35-41)28(40(3)15-22(31)32)36-27(37-29)24-17-7-4-10-30(25(17)42-38-24)11-5-9-21-23(30)18(13-33)26(34)43-21/h14,16,20,22H,4-12,15,34H2,1-3H3/t16-,20-,30-/m0/s1
• InChIKey: PSJDKBBJWKGDCG-DTDOIZJWSA-N
• XLogP: 5.31
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 178107500) is (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 C[C@@H]([C@@H]1CCCN1C)n1ncc2c(N(C)CC(F)F)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 PSJDKBBJWKGDCG-DTDOIZJWSA-N. The full InChI is InChI=1S/C30H35F2N9OS/c1-16(20-8-6-12-39(20)2)41-29-19(14-35-41)28(40(3)15-22(31)32)36-27(37-29)24-17-7-4-10-30(25(17)42-38-24)11-5-9-21-23(30)18(13-33)26(34)43-21/h14,16,20,22H,4-12,15,34H2,1-3H3/t16-,20-,30-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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?

(7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 607.74 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 178107500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).