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

C35H42N12O2S — CID 176946789

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

(7S)-2'-amino-3-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946789) has the molecular formula C35H42N12O2S and a molecular weight of 694.87 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-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-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946789
• Molecular Formula: C35H42N12O2S
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.33
• IUPAC Name: (7S)-2'-amino-3-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC1CN(c2cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n2)CCN1C(=O)n1cnnc1C1CC1
• InChI: InChI=1S/C35H42N12O2S/c1-20-17-38-11-12-45(20)33-40-25(15-27(41-33)44-13-14-46(21(2)18-44)34(48)47-19-39-42-32(47)22-7-8-22)29-23-5-3-9-35(30(23)49-43-29)10-4-6-26-28(35)24(16-36)31(37)50-26/h15,19-22,38H,3-14,17-18,37H2,1-2H3/t20-,21?,35-/m0/s1
• InChIKey: RRMIZCWILLJQFQ-BCEKLPFESA-N
• XLogP: 4.05
• TPSA: 171.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-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-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946789) is (7S)-2'-amino-3-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-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-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-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-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC1CN(c2cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n2)CCN1C(=O)n1cnnc1C1CC1.

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

The InChIKey is RRMIZCWILLJQFQ-BCEKLPFESA-N. The full InChI is InChI=1S/C35H42N12O2S/c1-20-17-38-11-12-45(20)33-40-25(15-27(41-33)44-13-14-46(21(2)18-44)34(48)47-19-39-42-32(47)22-7-8-22)29-23-5-3-9-35(30(23)49-43-29)10-4-6-26-28(35)24(16-36)31(37)50-26/h15,19-22,38H,3-14,17-18,37H2,1-2H3/t20-,21?,35-/m0/s1.

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

(7S)-2'-amino-3-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 694.87 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).