(7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C35H44N12O2S — CID 176946612

About (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946612) has the molecular formula C35H44N12O2S and a molecular weight of 696.89 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-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-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946612
• Molecular Formula: C35H44N12O2S
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.34
• IUPAC Name: (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: Cc1nnc(C)n1C(=O)N1CC(N(c2cc(N3CCNC[C@@H]3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)C(C)C)C1
• InChI: InChI=1S/C35H44N12O2S/c1-19(2)46(23-17-44(18-23)34(48)47-21(4)41-42-22(47)5)28-14-27(45-13-12-38-16-20(45)3)39-33(40-28)30-24-8-6-10-35(31(24)49-43-30)11-7-9-26-29(35)25(15-36)32(37)50-26/h14,19-20,23,38H,6-13,16-18,37H2,1-5H3/t20-,35-/m0/s1
• InChIKey: MUZNYUQKUKIZIZ-NVXHTHCOSA-N
• XLogP: 4.18
• TPSA: 171.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-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-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946612) is (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-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-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-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-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cc1nnc(C)n1C(=O)N1CC(N(c2cc(N3CCNC[C@@H]3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)C(C)C)C1.

What is the InChIKey of (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is MUZNYUQKUKIZIZ-NVXHTHCOSA-N. The full InChI is InChI=1S/C35H44N12O2S/c1-19(2)46(23-17-44(18-23)34(48)47-21(4)41-42-22(47)5)28-14-27(45-13-12-38-16-20(45)3)39-33(40-28)30-24-8-6-10-35(31(24)49-43-30)11-7-9-26-29(35)25(15-36)32(37)50-26/h14,19-20,23,38H,6-13,16-18,37H2,1-5H3/t20-,35-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 696.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylamino]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).