1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide

C32H37N9O3S — CID 168850638

About 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide

1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide (PubChem CID 168850638) has the molecular formula C32H37N9O3S and a molecular weight of 627.78 g/mol. Its IUPAC name is 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide
• PubChem CID: 168850638
• Molecular Formula: C32H37N9O3S
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.27
• IUPAC Name: 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide
• SMILES: C[C@H](Oc1cc(-n2cnc(C(=O)N(C)C)c2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C32H37N9O3S/c1-18(22-9-7-13-40(22)4)43-25-14-24(41-16-21(35-17-41)31(42)39(2)3)36-30(37-25)27-19-8-5-11-32(28(19)44-38-27)12-6-10-23-26(32)20(15-33)29(34)45-23/h14,16-18,22H,5-13,34H2,1-4H3/t18-,22-,32-/m0/s1
• InChIKey: PSZWQWGFXMXQLQ-GANKUMKJSA-N
• XLogP: 4.35
• TPSA: 152.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide?

The IUPAC name of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide (CID 168850638) is 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide.

What is the SMILES notation for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide?

The canonical SMILES for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide is C[C@H](Oc1cc(-n2cnc(C(=O)N(C)C)c2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide?

The InChIKey is PSZWQWGFXMXQLQ-GANKUMKJSA-N. The full InChI is InChI=1S/C32H37N9O3S/c1-18(22-9-7-13-40(22)4)43-25-14-24(41-16-21(35-17-41)31(42)39(2)3)36-30(37-25)27-19-8-5-11-32(28(19)44-38-27)12-6-10-23-26(32)20(15-33)29(34)45-23/h14,16-18,22H,5-13,34H2,1-4H3/t18-,22-,32-/m0/s1.

What are the key properties of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide?

1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide has a molecular weight of 627.78 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 168850638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).