tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate

C38H47F2N9O4S — CID 176727507

About tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate

tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate (PubChem CID 176727507) has the molecular formula C38H47F2N9O4S and a molecular weight of 763.92 g/mol. Its IUPAC name is tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
• PubChem CID: 176727507
• Molecular Formula: C38H47F2N9O4S
• Molecular Weight: 763.92 g/mol
• Exact Mass: 763.34
• IUPAC Name: tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
• SMILES: C[C@H]1CN(C)CCCN1c1nc(N2CCCCCN2C(=O)OC(C)(C)C)c2cnc(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C38H47F2N9O4S/c1-22-21-46(8)15-12-16-47(22)34-43-30-25(32(44-34)48-17-10-9-11-18-49(48)36(51)53-38(5,6)7)20-42-29(28(30)40)23-13-14-26(39)31-27(23)24(19-41)33(54-31)45-35(50)52-37(2,3)4/h13-14,20,22H,9-12,15-18,21H2,1-8H3,(H,45,50)/t22-/m0/s1
• InChIKey: QYGKGOKAOBWFQC-QFIPXVFZSA-N
• XLogP: 8.08
• TPSA: 140.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.92
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate (CID 176727507) is tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate is C[C@H]1CN(C)CCCN1c1nc(N2CCCCCN2C(=O)OC(C)(C)C)c2cnc(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1.

What is the InChIKey of tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The InChIKey is QYGKGOKAOBWFQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C38H47F2N9O4S/c1-22-21-46(8)15-12-16-47(22)34-43-30-25(32(44-34)48-17-10-9-11-18-49(48)36(51)53-38(5,6)7)20-42-29(28(30)40)23-13-14-26(39)31-27(23)24(19-41)33(54-31)45-35(50)52-37(2,3)4/h13-14,20,22H,9-12,15-18,21H2,1-8H3,(H,45,50)/t22-/m0/s1.

What are the key properties of tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate has a molecular weight of 763.92 g/mol, XLogP of 8.08, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate is sourced from PubChem (CID 176727507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).