5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile

C29H29ClFN7OS — CID 167467218

About 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile

5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile (PubChem CID 167467218) has the molecular formula C29H29ClFN7OS and a molecular weight of 578.12 g/mol. Its IUPAC name is 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile
• PubChem CID: 167467218
• Molecular Formula: C29H29ClFN7OS
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.18
• IUPAC Name: 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile
• SMILES: C[C@@H]1CN(C)[C@@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3csc4ccc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C29H29ClFN7OS/c1-14-9-37(2)22(14)12-39-29-35-27-17(28(36-29)38-10-15-3-4-16(11-38)34-15)7-20(30)25(26(27)31)19-13-40-23-6-5-21(33)18(8-32)24(19)23/h5-7,13-16,22,34H,3-4,9-12,33H2,1-2H3/t14-,15?,16?,22-/m1/s1
• InChIKey: OOWLBIXRSXTTJN-VBCZASBNSA-N
• XLogP: 5.03
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

The IUPAC name of 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile (CID 167467218) is 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

The canonical SMILES for 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile is C[C@@H]1CN(C)[C@@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3csc4ccc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

The InChIKey is OOWLBIXRSXTTJN-VBCZASBNSA-N. The full InChI is InChI=1S/C29H29ClFN7OS/c1-14-9-37(2)22(14)12-39-29-35-27-17(28(36-29)38-10-15-3-4-16(11-38)34-15)7-20(30)25(26(27)31)19-13-40-23-6-5-21(33)18(8-32)24(19)23/h5-7,13-16,22,34H,3-4,9-12,33H2,1-2H3/t14-,15?,16?,22-/m1/s1.

What are the key properties of 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile has a molecular weight of 578.12 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 167467218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).