(7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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

C36H41F2N11OS — CID 178106049

About (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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 178106049) has the molecular formula C36H41F2N11OS and a molecular weight of 713.86 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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: 178106049
• Molecular Formula: C36H41F2N11OS
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.32
• IUPAC Name: (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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](c1cccnc1N)N(CC(F)F)c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H41F2N11OS/c1-19(21-9-6-14-42-31(21)40)48(18-27(37)38)34-24-17-43-49(20(2)25-10-7-15-47(25)3)35(24)45-33(44-34)29-22-8-4-12-36(30(22)50-46-29)13-5-11-26-28(36)23(16-39)32(41)51-26/h6,9,14,17,19-20,25,27H,4-5,7-8,10-13,15,18,41H2,1-3H3,(H2,40,42)/t19-,20+,25+,36+/m1/s1
• InChIKey: UZVAFSPULSLCTG-UOJUMPAVSA-N
• XLogP: 6.42
• TPSA: 164.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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 178106049) is (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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](c1cccnc1N)N(CC(F)F)c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1CCCN1C.

What is the InChIKey of (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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 UZVAFSPULSLCTG-UOJUMPAVSA-N. The full InChI is InChI=1S/C36H41F2N11OS/c1-19(21-9-6-14-42-31(21)40)48(18-27(37)38)34-24-17-43-49(20(2)25-10-7-15-47(25)3)35(24)45-33(44-34)29-22-8-4-12-36(30(22)50-46-29)13-5-11-26-28(36)23(16-39)32(41)51-26/h6,9,14,17,19-20,25,27H,4-5,7-8,10-13,15,18,41H2,1-3H3,(H2,40,42)/t19-,20+,25+,36+/m1/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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 713.86 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-(2,2-difluoroethyl)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 178106049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).