(7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum

C33H41MoN8O2S- — CID 178106649

About (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum

(7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum (PubChem CID 178106649) has the molecular formula C33H41MoN8O2S- and a molecular weight of 709.75 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum
• PubChem CID: 178106649
• Molecular Formula: C33H41MoN8O2S-
• Molecular Weight: 709.75 g/mol
• Exact Mass: 711.21
• IUPAC Name: (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum
• SMILES: C[C-](C)CN(C)c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1CC(=O)N2[C@H](C)[C@@H]1CCCN1C.[Mo]
• InChI: InChI=1S/C33H41N8O2S.Mo/c1-18(2)17-40(5)31-21-15-25(42)41(19(3)23-10-8-14-39(23)4)32(21)37-30(36-31)27-20-9-6-12-33(28(20)43-38-27)13-7-11-24-26(33)22(16-34)29(35)44-24;/h19,23H,6-15,17,35H2,1-5H3;/q-1;/t19-,23+,33+;/m1./s1
• InChIKey: LZHDMBIAHDOSTI-XOHSPRJWSA-N
• XLogP: 5.03
• TPSA: 128.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.75
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum?

The IUPAC name of (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum (CID 178106649) is (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum.

What is the SMILES notation for (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum?

The canonical SMILES for (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum is C[C-](C)CN(C)c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1CC(=O)N2[C@H](C)[C@@H]1CCCN1C.[Mo].

What is the InChIKey of (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum?

The InChIKey is LZHDMBIAHDOSTI-XOHSPRJWSA-N. The full InChI is InChI=1S/C33H41N8O2S.Mo/c1-18(2)17-40(5)31-21-15-25(42)41(19(3)23-10-8-14-39(23)4)32(21)37-30(36-31)27-20-9-6-12-33(28(20)43-38-27)13-7-11-24-26(33)22(16-34)29(35)44-24;/h19,23H,6-15,17,35H2,1-5H3;/q-1;/t19-,23+,33+;/m1./s1.

What are the key properties of (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum?

(7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum has a molecular weight of 709.75 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[methyl(2-methylpropyl)amino]-7-[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;molybdenum is sourced from PubChem (CID 178106649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).